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When it is not found, a full rebuild will be done. -config: 21ab98e528573f73f1b5d8a9a8dc8e52 -tags: 645f666f9bcd5a90fca523b33c5a78b7 diff --git a/_downloads/5fdddbed2260616231dbf7b0d94bb665/train.txt b/_downloads/5fdddbed2260616231dbf7b0d94bb665/train.txt index 964b1c0dd6..5dbc9cda42 100644 --- a/_downloads/5fdddbed2260616231dbf7b0d94bb665/train.txt +++ b/_downloads/5fdddbed2260616231dbf7b0d94bb665/train.txt @@ -1,17 +1,17 @@ -2024-08-14 17:31:27 (INFO): Running in non-distributed local mode -2024-08-14 17:31:27 (INFO): Setting env PYTORCH_CUDA_ALLOC_CONF=expandable_segments:True -2024-08-14 17:31:27 (INFO): Project root: /home/runner/work/fairchem/fairchem/src/fairchem -2024-08-14 17:31:28 (INFO): amp: true +2024-09-13 23:27:40 (INFO): Running in local mode without elastic launch (single gpu only) +2024-09-13 23:27:40 (INFO): Setting env PYTORCH_CUDA_ALLOC_CONF=expandable_segments:True +2024-09-13 23:27:40 (INFO): Project root: /home/runner/work/fairchem/fairchem/src/fairchem +2024-09-13 23:27:41 (INFO): amp: false cmd: - checkpoint_dir: fine-tuning/checkpoints/2024-08-14-17-31-44-ft-oxides - commit: 8fb16d6 + checkpoint_dir: fine-tuning/checkpoints/2024-09-13-23-28-00-ft-oxides + commit: 7d40b20 identifier: ft-oxides - logs_dir: fine-tuning/logs/tensorboard/2024-08-14-17-31-44-ft-oxides + logs_dir: fine-tuning/logs/tensorboard/2024-09-13-23-28-00-ft-oxides print_every: 10 - results_dir: fine-tuning/results/2024-08-14-17-31-44-ft-oxides + results_dir: fine-tuning/results/2024-09-13-23-28-00-ft-oxides seed: 0 - timestamp_id: 2024-08-14-17-31-44-ft-oxides - version: 0.1.dev1+g8fb16d6 + timestamp_id: 2024-09-13-23-28-00-ft-oxides + version: 0.1.dev1+g7d40b20 dataset: a2g_args: r_energy: true @@ -97,7 +97,6 @@ model: sbf: name: legendre_outer symmetric_edge_symmetrization: false -noddp: false optim: batch_size: 4 clip_grad_norm: 10 @@ -142,93 +141,100 @@ val_dataset: format: ase_db src: val.db -2024-08-14 17:31:28 (INFO): Loading dataset: ase_db -2024-08-14 17:31:28 (WARNING): Could not find dataset metadata.npz files in '[PosixPath('train.db')]' -2024-08-14 17:31:28 (WARNING): Disabled BalancedBatchSampler because num_replicas=1. -2024-08-14 17:31:28 (WARNING): Failed to get data sizes, falling back to uniform partitioning. BalancedBatchSampler requires a dataset that has a metadata attributed with number of atoms. -2024-08-14 17:31:28 (INFO): rank: 0: Sampler created... -2024-08-14 17:31:28 (INFO): Created BalancedBatchSampler with sampler=, batch_size=4, drop_last=False -2024-08-14 17:31:28 (WARNING): Could not find dataset metadata.npz files in '[PosixPath('val.db')]' -2024-08-14 17:31:28 (WARNING): Disabled BalancedBatchSampler because num_replicas=1. -2024-08-14 17:31:28 (WARNING): Failed to get data sizes, falling back to uniform partitioning. BalancedBatchSampler requires a dataset that has a metadata attributed with number of atoms. -2024-08-14 17:31:28 (INFO): rank: 0: Sampler created... -2024-08-14 17:31:28 (INFO): Created BalancedBatchSampler with sampler=, batch_size=16, drop_last=False -2024-08-14 17:31:28 (WARNING): Could not find dataset metadata.npz files in '[PosixPath('test.db')]' -2024-08-14 17:31:28 (WARNING): Disabled BalancedBatchSampler because num_replicas=1. -2024-08-14 17:31:28 (WARNING): Failed to get data sizes, falling back to uniform partitioning. BalancedBatchSampler requires a dataset that has a metadata attributed with number of atoms. -2024-08-14 17:31:28 (INFO): rank: 0: Sampler created... -2024-08-14 17:31:28 (INFO): Created BalancedBatchSampler with sampler=, batch_size=16, drop_last=False -2024-08-14 17:31:28 (INFO): Loading model: gemnet_oc -2024-08-14 17:31:28 (WARNING): Unrecognized arguments: ['symmetric_edge_symmetrization'] -2024-08-14 17:31:30 (INFO): Loaded GemNetOC with 38864438 parameters. -2024-08-14 17:31:30 (WARNING): log_summary for Tensorboard not supported -2024-08-14 17:31:30 (WARNING): Using `weight_decay` from `optim` instead of `optim.optimizer_params`.Please update your config to use `optim.optimizer_params.weight_decay`.`optim.weight_decay` will soon be deprecated. -2024-08-14 17:31:31 (INFO): Attemping to load user specified checkpoint at /tmp/fairchem_checkpoints/gnoc_oc22_oc20_all_s2ef.pt -2024-08-14 17:31:31 (INFO): Loading checkpoint from: /tmp/fairchem_checkpoints/gnoc_oc22_oc20_all_s2ef.pt -2024-08-14 17:31:31 (INFO): Overwriting scaling factors with those loaded from checkpoint. If you're generating predictions with a pretrained checkpoint, this is the correct behavior. To disable this, delete `scale_dict` from the checkpoint. +2024-09-13 23:27:41 (INFO): Loading model: gemnet_oc +2024-09-13 23:27:41 (WARNING): Unrecognized arguments: ['symmetric_edge_symmetrization'] +2024-09-13 23:27:43 (INFO): Loaded GemNetOC with 38864438 parameters. +2024-09-13 23:27:43 (WARNING): log_summary for Tensorboard not supported +2024-09-13 23:27:43 (INFO): Loading dataset: ase_db +2024-09-13 23:27:43 (WARNING): Could not find dataset metadata.npz files in '[PosixPath('train.db')]' +2024-09-13 23:27:43 (WARNING): Disabled BalancedBatchSampler because num_replicas=1. +2024-09-13 23:27:43 (WARNING): Failed to get data sizes, falling back to uniform partitioning. BalancedBatchSampler requires a dataset that has a metadata attributed with number of atoms. +2024-09-13 23:27:43 (INFO): rank: 0: Sampler created... +2024-09-13 23:27:43 (INFO): Created BalancedBatchSampler with sampler=, batch_size=4, drop_last=False +2024-09-13 23:27:43 (WARNING): Could not find dataset metadata.npz files in '[PosixPath('val.db')]' +2024-09-13 23:27:43 (WARNING): Disabled BalancedBatchSampler because num_replicas=1. +2024-09-13 23:27:43 (WARNING): Failed to get data sizes, falling back to uniform partitioning. BalancedBatchSampler requires a dataset that has a metadata attributed with number of atoms. +2024-09-13 23:27:43 (INFO): rank: 0: Sampler created... +2024-09-13 23:27:43 (INFO): Created BalancedBatchSampler with sampler=, batch_size=16, drop_last=False +2024-09-13 23:27:43 (WARNING): Could not find dataset metadata.npz files in '[PosixPath('test.db')]' +2024-09-13 23:27:43 (WARNING): Disabled BalancedBatchSampler because num_replicas=1. +2024-09-13 23:27:43 (WARNING): Failed to get data sizes, falling back to uniform partitioning. BalancedBatchSampler requires a dataset that has a metadata attributed with number of atoms. +2024-09-13 23:27:43 (INFO): rank: 0: Sampler created... +2024-09-13 23:27:43 (INFO): Created BalancedBatchSampler with sampler=, batch_size=16, drop_last=False +2024-09-13 23:27:43 (WARNING): Using `weight_decay` from `optim` instead of `optim.optimizer_params`.Please update your config to use `optim.optimizer_params.weight_decay`.`optim.weight_decay` will soon be deprecated. +2024-09-13 23:27:43 (INFO): Attemping to load user specified checkpoint at /tmp/fairchem_checkpoints/gnoc_oc22_oc20_all_s2ef.pt +2024-09-13 23:27:43 (INFO): Loading checkpoint from: /tmp/fairchem_checkpoints/gnoc_oc22_oc20_all_s2ef.pt +2024-09-13 23:27:44 (INFO): Overwriting scaling factors with those loaded from checkpoint. If you're generating predictions with a pretrained checkpoint, this is the correct behavior. To disable this, delete `scale_dict` from the checkpoint. /opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/torch_geometric/data/collate.py:145: UserWarning: TypedStorage is deprecated. It will be removed in the future and UntypedStorage will be the only storage class. This should only matter to you if you are using storages directly. To access UntypedStorage directly, use tensor.untyped_storage() instead of tensor.storage() storage = elem.storage()._new_shared(numel) /opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/torch_geometric/data/collate.py:145: UserWarning: TypedStorage is deprecated. It will be removed in the future and UntypedStorage will be the only storage class. This should only matter to you if you are using storages directly. To access UntypedStorage directly, use tensor.untyped_storage() instead of tensor.storage() storage = elem.storage()._new_shared(numel) -2024-08-14 17:31:54 (INFO): energy_mae: 9.52e+00, forcesx_mae: 7.22e-02, forcesy_mae: 3.94e-02, forcesz_mae: 5.74e-02, forces_mae: 5.63e-02, forces_cosine_similarity: 1.39e-01, forces_magnitude_error: 1.11e-01, energy_forces_within_threshold: 0.00e+00, loss: 9.65e+00, lr: 5.00e-04, epoch: 1.69e-01, step: 1.00e+01 -2024-08-14 17:31:55 (INFO): Evaluating on val. +2024-09-13 23:28:07 (INFO): energy_mae: 9.48e+00, forcesx_mae: 7.26e-02, forcesy_mae: 3.95e-02, forcesz_mae: 5.74e-02, forces_mae: 5.65e-02, forces_cosine_similarity: 1.12e-01, forces_magnitude_error: 1.11e-01, energy_forces_within_threshold: 0.00e+00, loss: 9.61e+00, lr: 5.00e-04, epoch: 1.69e-01, step: 1.00e+01 +2024-09-13 23:28:08 (INFO): Evaluating on val. device 0: 0%| | 0/2 [00:00, batch_size=16, drop_last=False -2024-08-14 17:37:17 (INFO): Loading model: gemnet_t -2024-08-14 17:37:19 (INFO): Loaded GemNetT with 31671825 parameters. -2024-08-14 17:37:19 (WARNING): log_summary for Tensorboard not supported -2024-08-14 17:37:19 (INFO): Attemping to load user specified checkpoint at /tmp/fairchem_checkpoints/gndt_oc22_all_s2ef.pt -2024-08-14 17:37:19 (INFO): Loading checkpoint from: /tmp/fairchem_checkpoints/gndt_oc22_all_s2ef.pt -2024-08-14 17:37:20 (INFO): Overwriting scaling factors with those loaded from checkpoint. If you're generating predictions with a pretrained checkpoint, this is the correct behavior. To disable this, delete `scale_dict` from the checkpoint. -2024-08-14 17:37:20 (WARNING): Scale factor comment not found in model -2024-08-14 17:37:20 (INFO): Predicting on test. +2024-09-13 23:33:28 (INFO): Loading model: gemnet_t +2024-09-13 23:33:30 (INFO): Loaded GemNetT with 31671825 parameters. +2024-09-13 23:33:30 (WARNING): log_summary for Tensorboard not supported +2024-09-13 23:33:30 (WARNING): Could not find dataset metadata.npz files in '[PosixPath('data.db')]' +2024-09-13 23:33:30 (WARNING): Disabled BalancedBatchSampler because num_replicas=1. +2024-09-13 23:33:30 (WARNING): Failed to get data sizes, falling back to uniform partitioning. BalancedBatchSampler requires a dataset that has a metadata attributed with number of atoms. +2024-09-13 23:33:30 (INFO): rank: 0: Sampler created... +2024-09-13 23:33:30 (INFO): Created BalancedBatchSampler with sampler=, batch_size=16, drop_last=False +2024-09-13 23:33:30 (INFO): Attemping to load user specified checkpoint at /tmp/fairchem_checkpoints/gndt_oc22_all_s2ef.pt +2024-09-13 23:33:30 (INFO): Loading checkpoint from: /tmp/fairchem_checkpoints/gndt_oc22_all_s2ef.pt +2024-09-13 23:33:30 (INFO): Overwriting scaling factors with those loaded from checkpoint. If you're generating predictions with a pretrained checkpoint, this is the correct behavior. To disable this, delete `scale_dict` from the checkpoint. +2024-09-13 23:33:30 (WARNING): Scale factor comment not found in model +2024-09-13 23:33:30 (INFO): Predicting on test. device 0: 0%| | 0/3 [00:005^#{2qGLNe_cx5J!WCp zOE27IWPf?n&;N<^QBs<*BX#w~IRo!Lm?T7ZC1-aF4(ha=O_e(={7qW#TNaEC$pH986KyynT&-a%b<7B%7S_mHL>x-qq#Thg$@D z1y`f_1Xefjdj`F|_vr#zVOb}SuDTJy{{(4DVgz}2<6pjZe;GYUBAV5mxw7KuvN)no z^Sohn0#0V93rsx8t~@>D)TVLw?%bXPNuq0bR20{R3k{twS0dyZ3)!jxy-rilPwq=Q9@@n0tJfyEUs+Aqu}Z^f zS9um;*Ru>W-o2BJ6%~mh%F4>3W?;z5%;apPKY*~@yo%prJcW_w$;ix9ZHvR`OR%xA zy=$RVH#E%K+402h&CXhuSdk#eLmrMv(%77oleklTdyN{YL(SgYPb~9Ts)@Jyh21qdQBbATMuZPLBAo{FrZlZTP7DHs%hj)#UG&|rD0iOup&HUm zMU1d)ku;o13!#o477tR-Nm~aS|aR zLj2lkPB{g@GQ%SxQoFj;C#I(6KEFJdnVx?8#*N4I5^%S>HWmgi^h>u>Yw0Dvc|%Wq z>Qs7p`2beQ*f_an{U-LZsNk3^u8Dj*gEkx7e|G)m9+X4Txq>NYXua%XR z&GzQSCnY5b+^a=+?!Lcv?AS47MmxH|+{zUNZEl*X?a8+zJT!nwA<6{a+SC6EK{mJ2 z;ye`q8V^ShBYyWzoRZ>TXO|NZ5dqxAZ))AS^D@qtu#R!-mL2C5o`^_HX4rCu8}=U%#Q^0$}nq-v-z#2tDD7OS9zyR0-qfg78c_<@|cX4 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  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/adsorbml/scripts/dense_eval/index.html b/autoapi/adsorbml/scripts/dense_eval/index.html index 464a2f805b..47b93552b4 100644 --- a/autoapi/adsorbml/scripts/dense_eval/index.html +++ b/autoapi/adsorbml/scripts/dense_eval/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/adsorbml/scripts/process_mlrs/index.html b/autoapi/adsorbml/scripts/process_mlrs/index.html index 41689c90a7..776d93dd78 100644 --- a/autoapi/adsorbml/scripts/process_mlrs/index.html +++ b/autoapi/adsorbml/scripts/process_mlrs/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/adsorbml/scripts/utils/index.html b/autoapi/adsorbml/scripts/utils/index.html index 98a5adaf74..a422fc7f01 100644 --- a/autoapi/adsorbml/scripts/utils/index.html +++ b/autoapi/adsorbml/scripts/utils/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/adsorbml/scripts/write_top_k_vasp/index.html b/autoapi/adsorbml/scripts/write_top_k_vasp/index.html index 9a416750da..fe3b4cf7f5 100644 --- a/autoapi/adsorbml/scripts/write_top_k_vasp/index.html +++ b/autoapi/adsorbml/scripts/write_top_k_vasp/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/cattsunami/core/autoframe/index.html b/autoapi/cattsunami/core/autoframe/index.html index ebfbefef93..f008f5808a 100644 --- a/autoapi/cattsunami/core/autoframe/index.html +++ b/autoapi/cattsunami/core/autoframe/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/cattsunami/core/index.html b/autoapi/cattsunami/core/index.html index d7ffce33da..568fcbece2 100644 --- a/autoapi/cattsunami/core/index.html +++ b/autoapi/cattsunami/core/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/cattsunami/core/ocpneb/index.html b/autoapi/cattsunami/core/ocpneb/index.html index c20fc37d44..1c75400ac7 100644 --- a/autoapi/cattsunami/core/ocpneb/index.html +++ b/autoapi/cattsunami/core/ocpneb/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/cattsunami/core/reaction/index.html b/autoapi/cattsunami/core/reaction/index.html index b71a6a4870..f201b81de2 100644 --- a/autoapi/cattsunami/core/reaction/index.html +++ b/autoapi/cattsunami/core/reaction/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/cattsunami/databases/index.html b/autoapi/cattsunami/databases/index.html index 4753c72371..8d17096bc7 100644 --- a/autoapi/cattsunami/databases/index.html +++ b/autoapi/cattsunami/databases/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/cattsunami/index.html b/autoapi/cattsunami/index.html index 9112443659..fbbfb9ba6f 100644 --- a/autoapi/cattsunami/index.html +++ b/autoapi/cattsunami/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/cattsunami/run_validation/run_validation/index.html b/autoapi/cattsunami/run_validation/run_validation/index.html index 0c1fa6381a..7c4f42fcb1 100644 --- a/autoapi/cattsunami/run_validation/run_validation/index.html +++ b/autoapi/cattsunami/run_validation/run_validation/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/_cli/index.html b/autoapi/core/_cli/index.html index f25266ee3a..1d8b2ec4f1 100644 --- a/autoapi/core/_cli/index.html +++ b/autoapi/core/_cli/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -630,7 +630,6 @@

    Contents

  • Module Contents @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/common/hpo_utils/index.html b/autoapi/core/common/hpo_utils/index.html index 4ddd4e3ac4..27cc843086 100644 --- a/autoapi/core/common/hpo_utils/index.html +++ b/autoapi/core/common/hpo_utils/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/common/index.html b/autoapi/core/common/index.html index 96b234dcd4..7e216b8490 100644 --- a/autoapi/core/common/index.html +++ b/autoapi/core/common/index.html @@ -337,7 +337,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -360,6 +359,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/common/logger/index.html b/autoapi/core/common/logger/index.html index e16fc7fc01..0efc8641a2 100644 --- a/autoapi/core/common/logger/index.html +++ b/autoapi/core/common/logger/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -640,6 +640,7 @@

    Contents

  • WandBLogger @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/common/relaxation/ase_utils/index.html b/autoapi/core/common/relaxation/ase_utils/index.html index a5fe780389..2c61b9e80b 100644 --- a/autoapi/core/common/relaxation/ase_utils/index.html +++ b/autoapi/core/common/relaxation/ase_utils/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -705,7 +705,8 @@

    Module Contents
    implemented_properties: ClassVar[list[str]] = ['energy', 'forces']#
    -
    +

    Properties calculator can handle (energy, forces, …)

    +
    diff --git a/autoapi/core/common/relaxation/index.html b/autoapi/core/common/relaxation/index.html index f75e02d68e..dd8b713738 100644 --- a/autoapi/core/common/relaxation/index.html +++ b/autoapi/core/common/relaxation/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/common/relaxation/ml_relaxation/index.html b/autoapi/core/common/relaxation/ml_relaxation/index.html index 761ad89e37..64fbd8c517 100644 --- a/autoapi/core/common/relaxation/ml_relaxation/index.html +++ b/autoapi/core/common/relaxation/ml_relaxation/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/common/relaxation/optimizers/index.html b/autoapi/core/common/relaxation/optimizers/index.html index 8b5528e544..93cf9d3ee5 100644 --- a/autoapi/core/common/relaxation/optimizers/index.html +++ b/autoapi/core/common/relaxation/optimizers/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/common/relaxation/optimizers/lbfgs_torch/index.html b/autoapi/core/common/relaxation/optimizers/lbfgs_torch/index.html index 83e3caf19d..6bb4d219e4 100644 --- a/autoapi/core/common/relaxation/optimizers/lbfgs_torch/index.html +++ b/autoapi/core/common/relaxation/optimizers/lbfgs_torch/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/common/slurm/index.html b/autoapi/core/common/slurm/index.html index 518ef62b7d..a039255454 100644 --- a/autoapi/core/common/slurm/index.html +++ b/autoapi/core/common/slurm/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/common/test_utils/index.html b/autoapi/core/common/test_utils/index.html index 08b5ba6279..c938682164 100644 --- a/autoapi/core/common/test_utils/index.html +++ b/autoapi/core/common/test_utils/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -643,6 +643,7 @@

    Contents

  • init_env_rank_and_launch_test()
  • init_pg_and_rank_and_launch_test()
  • spawn_multi_process()
    • +
  • init_local_distributed_process_group()
    • @@ -685,6 +686,9 @@

    Functions

    spawn_multi_process(→ list[Any])

    Spawn single node, multi-rank function.

    +

    init_local_distributed_process_group([backend])

    +

    + @@ -771,6 +775,11 @@

    Module Contents +
    +core.common.test_utils.init_local_distributed_process_group(backend='nccl')#
    +

    + @@ -856,6 +865,7 @@

    Module Contentsinit_env_rank_and_launch_test()
  • init_pg_and_rank_and_launch_test()
  • spawn_multi_process()
    • +
  • init_local_distributed_process_group()
    • diff --git a/autoapi/core/common/transforms/index.html b/autoapi/core/common/transforms/index.html index 3d316064fe..15a6929e68 100644 --- a/autoapi/core/common/transforms/index.html +++ b/autoapi/core/common/transforms/index.html @@ -337,7 +337,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -360,6 +359,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -701,8 +701,7 @@

    Module Contents
    __repr__() → str#
    -

    Return repr(self).

    -
    +
    diff --git a/autoapi/core/common/tutorial_utils/index.html b/autoapi/core/common/tutorial_utils/index.html index b7f04232b3..e83783bb97 100644 --- a/autoapi/core/common/tutorial_utils/index.html +++ b/autoapi/core/common/tutorial_utils/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/common/typing/index.html b/autoapi/core/common/typing/index.html index cb13364b92..7b2ee146d1 100644 --- a/autoapi/core/common/typing/index.html +++ b/autoapi/core/common/typing/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/common/utils/index.html b/autoapi/core/common/utils/index.html index ceb91d84df..720b797af8 100644 --- a/autoapi/core/common/utils/index.html +++ b/autoapi/core/common/utils/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -636,6 +636,7 @@

    Contents

  • pyg2_data_transform()
  • save_checkpoint()
    • +
  • multitask_required_keys
  • Complete @@ -653,6 +654,7 @@

    Contents

  • dict_set_recursively()
  • parse_value()
  • create_dict_from_args()
    • +
  • find_relative_file_in_paths()
  • load_config()
  • build_config()
  • create_grid()
    • @@ -683,6 +685,7 @@

    Contents

  • irreps_sum()
  • update_config()
  • get_loss_module()
    • +
  • load_model_and_weights_from_checkpoint()
    • @@ -708,6 +711,9 @@

    Attributes

    DEFAULT_ENV_VARS

    +

    multitask_required_keys

    +

    + @@ -778,76 +784,82 @@

    Functions

    create_dict_from_args(args[, sep])

    Create a (nested) dictionary from console arguments.

    -

    load_config(path[, previous_includes])

    +

    find_relative_file_in_paths(filename, include_paths)

    -

    build_config(args, args_override)

    +

    load_config(path[, files_previously_included, ...])

    +

    Load a given config with any defined imports

    + +

    build_config(args, args_override[, include_paths])

    -

    create_grid(base_config, sweep_file)

    +

    create_grid(base_config, sweep_file)

    -

    save_experiment_log(args, jobs, configs)

    +

    save_experiment_log(args, jobs, configs)

    -

    get_pbc_distances(pos, edge_index, cell, cell_offsets, ...)

    +

    get_pbc_distances(pos, edge_index, cell, cell_offsets, ...)

    -

    radius_graph_pbc(data, radius, max_num_neighbors_threshold)

    +

    radius_graph_pbc(data, radius, max_num_neighbors_threshold)

    -

    get_max_neighbors_mask(natoms, index, atom_distance, ...)

    +

    get_max_neighbors_mask(natoms, index, atom_distance, ...)

    Give a mask that filters out edges so that each atom has at most

    -

    get_pruned_edge_idx(→ torch.Tensor)

    +

    get_pruned_edge_idx(→ torch.Tensor)

    -

    merge_dicts(dict1, dict2)

    +

    merge_dicts(dict1, dict2)

    Recursively merge two dictionaries.

    -

    setup_logging(→ None)

    +

    setup_logging(→ None)

    -

    compute_neighbors(data, edge_index)

    +

    compute_neighbors(data, edge_index)

    -

    check_traj_files(→ bool)

    +

    check_traj_files(→ bool)

    -

    setup_env_vars(→ None)

    +

    setup_env_vars(→ None)

    -

    new_trainer_context(*, config[, distributed])

    +

    new_trainer_context(*, config)

    -

    _resolve_scale_factor_submodule(model, name)

    +

    _resolve_scale_factor_submodule(model, name)

    -

    _report_incompat_keys(→ tuple[list[str], list[str]])

    +

    _report_incompat_keys(→ tuple[list[str], list[str]])

    -

    match_state_dict(→ dict)

    +

    match_state_dict(→ dict)

    -

    load_state_dict(→ tuple[list[str], list[str]])

    +

    load_state_dict(→ tuple[list[str], list[str]])

    -

    scatter_det(*args, **kwargs)

    +

    scatter_det(*args, **kwargs)

    -

    get_commit_hash()

    +

    get_commit_hash()

    -

    cg_change_mat(→ torch.tensor)

    +

    cg_change_mat(→ torch.tensor)

    -

    irreps_sum(→ int)

    +

    irreps_sum(→ int)

    Returns the sum of the dimensions of the irreps up to the specified angular momentum.

    -

    update_config(base_config)

    +

    update_config(base_config)

    Configs created prior to FAIRChem/OCP 2.0 are organized a little different than they

    -

    get_loss_module(loss_name)

    +

    get_loss_module(loss_name)

    +

    + +

    load_model_and_weights_from_checkpoint(→ torch.nn.Module)

    @@ -884,6 +896,11 @@

    Module Contentscore.common.utils.save_checkpoint(state, checkpoint_dir: str = 'checkpoints/', checkpoint_file: str = 'checkpoint.pt') → str#
    +
    +
    +core.common.utils.multitask_required_keys#
    +
    +
    class core.common.utils.Complete#
    @@ -987,13 +1004,22 @@

    Module Contents -
    -core.common.utils.load_config(path: str, previous_includes: list | None = None)#
    +
    +core.common.utils.find_relative_file_in_paths(filename, include_paths)#

    +
    +
    +core.common.utils.load_config(path: str, files_previously_included: list | None = None, include_paths: list | None = None)#
    +

    Load a given config with any defined imports

    +

    When imports are present this is a recursive function called on imports. +To prevent any cyclic imports we keep track of already imported yml files +using files_previously_included

    +
    +
    -core.common.utils.build_config(args, args_override)#
    +core.common.utils.build_config(args, args_override, include_paths=None)#
    @@ -1114,7 +1140,7 @@

    Module Contents
    -core.common.utils.new_trainer_context(*, config: dict[str, Any], distributed: bool = False)#
    +core.common.utils.new_trainer_context(*, config: dict[str, Any])#

    @@ -1175,6 +1201,11 @@

    Module Contentscore.common.utils.get_loss_module(loss_name)#

    +
    +
    +core.common.utils.load_model_and_weights_from_checkpoint(checkpoint_path: str) → torch.nn.Module#
    +
    + @@ -1253,6 +1284,7 @@

    Module Contentspyg2_data_transform()
  • save_checkpoint()
    • +
  • multitask_required_keys
  • Complete @@ -1270,6 +1302,7 @@

    Module Contentsdict_set_recursively()

  • parse_value()
  • create_dict_from_args()
    • +
  • find_relative_file_in_paths()
  • load_config()
  • build_config()
  • create_grid()
    • @@ -1300,6 +1333,7 @@

    Module Contentsirreps_sum()
  • update_config()
  • get_loss_module()
    • +
  • load_model_and_weights_from_checkpoint()
    • diff --git a/autoapi/core/datasets/_utils/index.html b/autoapi/core/datasets/_utils/index.html index 8b5f353acc..76bc033706 100644 --- a/autoapi/core/datasets/_utils/index.html +++ b/autoapi/core/datasets/_utils/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -661,16 +661,22 @@

    Functions#

    -core.datasets._utils.rename_data_object_keys(data_object: torch_geometric.data.Data, key_mapping: dict[str, str]) → torch_geometric.data.Data#
    +core.datasets._utils.rename_data_object_keys(data_object: torch_geometric.data.Data, key_mapping: dict[str, str | list[str]]) → torch_geometric.data.Data#

    Rename data object keys

    Parameters:

    • data_object – data object

    • key_mapping – dictionary specifying keys to rename and new names {prev_key: new_key}

      • +

    • keys (new_key can be a list of new)

      • +

    • example (for)

    +

    :param : +:param prev_key: energy +:param new_key: [common_energy, oc20_energy] +:param This is currently required when we use a single target/label for multiple tasks:

    diff --git a/autoapi/core/datasets/ase_datasets/index.html b/autoapi/core/datasets/ase_datasets/index.html index c176dbdf50..780f352486 100644 --- a/autoapi/core/datasets/ase_datasets/index.html +++ b/autoapi/core/datasets/ase_datasets/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/datasets/base_dataset/index.html b/autoapi/core/datasets/base_dataset/index.html index f1b8279a46..b91de6c60d 100644 --- a/autoapi/core/datasets/base_dataset/index.html +++ b/autoapi/core/datasets/base_dataset/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/datasets/embeddings/atomic_radii/index.html b/autoapi/core/datasets/embeddings/atomic_radii/index.html index 3504e0598f..babef30d05 100644 --- a/autoapi/core/datasets/embeddings/atomic_radii/index.html +++ b/autoapi/core/datasets/embeddings/atomic_radii/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/datasets/embeddings/continuous_embeddings/index.html b/autoapi/core/datasets/embeddings/continuous_embeddings/index.html index 8acf015b01..fcf586a146 100644 --- a/autoapi/core/datasets/embeddings/continuous_embeddings/index.html +++ b/autoapi/core/datasets/embeddings/continuous_embeddings/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/datasets/embeddings/index.html b/autoapi/core/datasets/embeddings/index.html index 47d481042f..73968777ae 100644 --- a/autoapi/core/datasets/embeddings/index.html +++ b/autoapi/core/datasets/embeddings/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/datasets/embeddings/khot_embeddings/index.html b/autoapi/core/datasets/embeddings/khot_embeddings/index.html index c49468b88f..7bdef56e16 100644 --- a/autoapi/core/datasets/embeddings/khot_embeddings/index.html +++ b/autoapi/core/datasets/embeddings/khot_embeddings/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/datasets/embeddings/qmof_khot_embeddings/index.html b/autoapi/core/datasets/embeddings/qmof_khot_embeddings/index.html index e85a65affd..4eefa16c7f 100644 --- a/autoapi/core/datasets/embeddings/qmof_khot_embeddings/index.html +++ b/autoapi/core/datasets/embeddings/qmof_khot_embeddings/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/datasets/index.html b/autoapi/core/datasets/index.html index 1c6942acf0..1326a5703c 100644 --- a/autoapi/core/datasets/index.html +++ b/autoapi/core/datasets/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -752,7 +752,7 @@

    Functions

    create_dataset(→ Subset)

    Create a dataset from a config dictionary

    -

    data_list_collater(→ torch_geometric.data.data.BaseData)

    +

    data_list_collater(...)

    @@ -1186,7 +1186,7 @@

    Package Contents
    -core.datasets.data_list_collater(data_list: list[torch_geometric.data.data.BaseData], otf_graph: bool = False) → torch_geometric.data.data.BaseData#
    +core.datasets.data_list_collater(data_list: list[torch_geometric.data.data.BaseData], otf_graph: bool = False, to_dict: bool = False) → torch_geometric.data.data.BaseData | dict[str, torch.Tensor]#
    diff --git a/autoapi/core/datasets/lmdb_database/index.html b/autoapi/core/datasets/lmdb_database/index.html index 42064b9495..00af806e9c 100644 --- a/autoapi/core/datasets/lmdb_database/index.html +++ b/autoapi/core/datasets/lmdb_database/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/datasets/lmdb_dataset/index.html b/autoapi/core/datasets/lmdb_dataset/index.html index 774d2aa0b7..75824f76a3 100644 --- a/autoapi/core/datasets/lmdb_dataset/index.html +++ b/autoapi/core/datasets/lmdb_dataset/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -686,7 +686,7 @@

    Classes#<

    Functions#

    - + @@ -759,7 +759,7 @@

    Module Contents
    -core.datasets.lmdb_dataset.data_list_collater(data_list: list[torch_geometric.data.data.BaseData], otf_graph: bool = False) → torch_geometric.data.data.BaseData#
    +core.datasets.lmdb_dataset.data_list_collater(data_list: list[torch_geometric.data.data.BaseData], otf_graph: bool = False, to_dict: bool = False) → torch_geometric.data.data.BaseData | dict[str, torch.Tensor]#
    diff --git a/autoapi/core/datasets/oc22_lmdb_dataset/index.html b/autoapi/core/datasets/oc22_lmdb_dataset/index.html index c45f9b274c..311e386d59 100644 --- a/autoapi/core/datasets/oc22_lmdb_dataset/index.html +++ b/autoapi/core/datasets/oc22_lmdb_dataset/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/datasets/target_metadata_guesser/index.html b/autoapi/core/datasets/target_metadata_guesser/index.html index 9745473960..a6d2fc60e6 100644 --- a/autoapi/core/datasets/target_metadata_guesser/index.html +++ b/autoapi/core/datasets/target_metadata_guesser/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/index.html b/autoapi/core/index.html index 0f3d247d50..868e74135b 100644 --- a/autoapi/core/index.html +++ b/autoapi/core/index.html @@ -337,7 +337,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -360,6 +359,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/base/index.html b/autoapi/core/models/base/index.html index 3da66c8b12..91a92d67df 100644 --- a/autoapi/core/models/base/index.html +++ b/autoapi/core/models/base/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -646,6 +646,7 @@

    Contents

  • HeadInterface
    • @@ -653,21 +654,12 @@

    Contents

  • BackboneInterface.forward()
    • -
  • HydraInterface -
  • HydraModel
    • @@ -704,10 +696,7 @@

    Classes#<

    - - - - + @@ -792,7 +781,12 @@

    Module Contents
    class core.models.base.HeadInterface#
    -
    +
    +
    +property use_amp#
    +
    + +
    abstract forward(data: torch_geometric.data.Batch, emb: dict[str, torch.Tensor]) → dict[str, torch.Tensor]#

    Head forward.

    @@ -836,28 +830,10 @@

    Module Contents -
    -class core.models.base.HydraInterface#
    -

    Bases: abc.ABC

    -

    Helper class that provides a standard way to create an ABC using -inheritance.

    -
    -
    -abstract get_backbone() → BackboneInterface#
    -
    - -
    -
    -abstract get_heads() → dict[str, HeadInterface]#
    -
    - -

    -
    -class core.models.base.HydraModel(backbone: dict, heads: dict, otf_graph: bool = True)#
    -

    Bases: torch.nn.Module, GraphModelMixin, HydraInterface

    +class core.models.base.HydraModel(backbone: dict | None = None, heads: dict | None = None, finetune_config: dict | None = None, otf_graph: bool = True, pass_through_head_outputs: bool = False)# +

    Bases: torch.nn.Module, GraphModelMixin

    Base class for all neural network modules.

    Your models should also subclass this class.

    Modules can also contain other Modules, allowing to nest them in @@ -890,33 +866,23 @@

    Module Contents -
    -otf_graph#
    -

    - -
    -
    -backbone#
    +
    +device = None#
    -
    -heads#
    -
    - -
    -
    -backbone_model_name#
    +
    +otf_graph#
    -
    -output_heads: dict[str, HeadInterface]#
    +
    +pass_through_head_outputs#
    -
    -head_names_sorted#
    +
    +starting_model = None#
    @@ -924,16 +890,6 @@

    Module Contentsforward(data: torch_geometric.data.Batch)#

    -
    -
    -get_backbone() → BackboneInterface#
    -
    - -
    -
    -get_heads() → dict[str, HeadInterface]#
    -
    -
    @@ -1024,6 +980,7 @@

    Module ContentsHeadInterface @@ -1031,21 +988,12 @@

    Module ContentsBackboneInterface.forward() -
  • HydraInterface -
  • HydraModel
    • diff --git a/autoapi/core/models/dimenet_plus_plus/index.html b/autoapi/core/models/dimenet_plus_plus/index.html index b441c78a6e..df2462e052 100644 --- a/autoapi/core/models/dimenet_plus_plus/index.html +++ b/autoapi/core/models/dimenet_plus_plus/index.html @@ -61,7 +61,7 @@ - + @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -1220,7 +1220,19 @@

    Module Contents
    forward(data: torch_geometric.data.batch.Batch) → dict[str, torch.Tensor]#
    -
    +

    Backbone forward.

    +
    +
    Parameters:
    +

    data (DataBatch) – Atomic systems as input

    +
    +
    Returns:
    +

    embedding – Return backbone embeddings for the given input

    +
    +
    Return type:
    +

    dict[str->torch.Tensor]

    +
    +
    +

    @@ -1267,11 +1279,11 @@

    Module Contents

    next

    -

    core.models.finetune_hydra

    +

    core.models.model_registry

     diff --git a/autoapi/core/models/equiformer_v2/activation/index.html b/autoapi/core/models/equiformer_v2/activation/index.html index 32a67b37db..1b78262339 100644 --- a/autoapi/core/models/equiformer_v2/activation/index.html +++ b/autoapi/core/models/equiformer_v2/activation/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/equiformer_v2/drop/index.html b/autoapi/core/models/equiformer_v2/drop/index.html index e86d6c394e..7143f162a6 100644 --- a/autoapi/core/models/equiformer_v2/drop/index.html +++ b/autoapi/core/models/equiformer_v2/drop/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/equiformer_v2/edge_rot_mat/index.html b/autoapi/core/models/equiformer_v2/edge_rot_mat/index.html index 16b704b25b..ab727bd157 100644 --- a/autoapi/core/models/equiformer_v2/edge_rot_mat/index.html +++ b/autoapi/core/models/equiformer_v2/edge_rot_mat/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/equiformer_v2/equiformer_v2/index.html b/autoapi/core/models/equiformer_v2/equiformer_v2/index.html index 4c1cd7b31c..afa927ea08 100644 --- a/autoapi/core/models/equiformer_v2/equiformer_v2/index.html +++ b/autoapi/core/models/equiformer_v2/equiformer_v2/index.html @@ -61,7 +61,7 @@ - + @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -627,88 +627,84 @@

    Contents

    data_list_collater(→ torch_geometric.data.data.BaseData)

    data_list_collater(...)

    BackboneInterface

    HydraInterface

    Helper class that provides a standard way to create an ABC using

    HydraModel

    HydraModel

    Base class for all neural network modules.
    - - - - + - + - +

    EquiformerV2

    Equiformer with graph attention built upon SO(2) convolution and feedforward network built upon S2 activation

    EquiformerV2Backbone

    EquiformerV2Backbone

    Equiformer with graph attention built upon SO(2) convolution and feedforward network built upon S2 activation

    EquiformerV2EnergyHead

    EquiformerV2EnergyHead

    Base class for all neural network modules.

    EquiformerV2ForceHead

    EquiformerV2ForceHead

    Base class for all neural network modules.
    +
    +

    Functions#

    +
    + + + + + + + + +

    eqv2_init_weights(m, weight_init)

    eqv2_uniform_init_linear_weights(m)

    +
    +

    Module Contents#

    @@ -774,9 +781,19 @@

    Module Contentscore.models.equiformer_v2.equiformer_v2._AVG_DEGREE = 23.395238876342773#

    +
    +
    +core.models.equiformer_v2.equiformer_v2.eqv2_init_weights(m, weight_init)#
    +
    + +
    +
    +core.models.equiformer_v2.equiformer_v2.eqv2_uniform_init_linear_weights(m)#
    +
    +
    -
    -class core.models.equiformer_v2.equiformer_v2.EquiformerV2(use_pbc: bool = True, use_pbc_single: bool = False, regress_forces: bool = True, otf_graph: bool = True, max_neighbors: int = 500, max_radius: float = 5.0, max_num_elements: int = 90, num_layers: int = 12, sphere_channels: int = 128, attn_hidden_channels: int = 128, num_heads: int = 8, attn_alpha_channels: int = 32, attn_value_channels: int = 16, ffn_hidden_channels: int = 512, norm_type: str = 'rms_norm_sh', lmax_list: list[int] | None = None, mmax_list: list[int] | None = None, grid_resolution: int | None = None, num_sphere_samples: int = 128, edge_channels: int = 128, use_atom_edge_embedding: bool = True, share_atom_edge_embedding: bool = False, use_m_share_rad: bool = False, distance_function: str = 'gaussian', num_distance_basis: int = 512, attn_activation: str = 'scaled_silu', use_s2_act_attn: bool = False, use_attn_renorm: bool = True, ffn_activation: str = 'scaled_silu', use_gate_act: bool = False, use_grid_mlp: bool = False, use_sep_s2_act: bool = True, alpha_drop: float = 0.1, drop_path_rate: float = 0.05, proj_drop: float = 0.0, weight_init: str = 'normal', enforce_max_neighbors_strictly: bool = True, avg_num_nodes: float | None = None, avg_degree: float | None = None, use_energy_lin_ref: bool | None = False, load_energy_lin_ref: bool | None = False)#
    +
    +class core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone(use_pbc: bool = True, use_pbc_single: bool = False, regress_forces: bool = True, otf_graph: bool = True, max_neighbors: int = 500, max_radius: float = 5.0, max_num_elements: int = 90, num_layers: int = 12, sphere_channels: int = 128, attn_hidden_channels: int = 128, num_heads: int = 8, attn_alpha_channels: int = 32, attn_value_channels: int = 16, ffn_hidden_channels: int = 512, norm_type: str = 'rms_norm_sh', lmax_list: list[int] | None = None, mmax_list: list[int] | None = None, grid_resolution: int | None = None, num_sphere_samples: int = 128, edge_channels: int = 128, use_atom_edge_embedding: bool = True, share_atom_edge_embedding: bool = False, use_m_share_rad: bool = False, distance_function: str = 'gaussian', num_distance_basis: int = 512, attn_activation: str = 'scaled_silu', use_s2_act_attn: bool = False, use_attn_renorm: bool = True, ffn_activation: str = 'scaled_silu', use_gate_act: bool = False, use_grid_mlp: bool = False, use_sep_s2_act: bool = True, alpha_drop: float = 0.1, drop_path_rate: float = 0.05, proj_drop: float = 0.0, weight_init: str = 'normal', enforce_max_neighbors_strictly: bool = True, avg_num_nodes: float | None = None, avg_degree: float | None = None, use_energy_lin_ref: bool | None = False, load_energy_lin_ref: bool | None = False, activation_checkpoint: bool | None = False)#

    Bases: torch.nn.Module, fairchem.core.models.base.GraphModelMixin

    Equiformer with graph attention built upon SO(2) convolution and feedforward network built upon S2 activation

    @@ -830,413 +847,314 @@

    Module Contents -
    -use_pbc#
    +
    +activation_checkpoint#

    -
    -use_pbc_single#
    +
    +use_pbc#
    -
    -regress_forces#
    +
    +use_pbc_single#
    -
    -otf_graph#
    +
    +regress_forces#
    -
    -max_neighbors#
    +
    +otf_graph#
    -
    -max_radius#
    +
    +max_neighbors#
    -
    -cutoff#
    +
    +max_radius#
    -
    -max_num_elements#
    +
    +cutoff#
    -
    -num_layers#
    +
    +max_num_elements#
    -
    -sphere_channels#
    +
    +num_layers#
    -
    -attn_hidden_channels#
    +
    +sphere_channels#
    -
    -num_heads#
    +
    +attn_hidden_channels#
    -
    -attn_alpha_channels#
    +
    +num_heads#
    -
    -attn_value_channels#
    +
    +attn_alpha_channels#
    -
    -ffn_hidden_channels#
    +
    +attn_value_channels#
    -
    -norm_type#
    +
    +ffn_hidden_channels#
    -
    -lmax_list#
    +
    +norm_type#
    -
    -mmax_list#
    +
    +lmax_list#
    -
    -grid_resolution#
    +
    +mmax_list#
    -
    -num_sphere_samples#
    +
    +grid_resolution#
    -
    -edge_channels#
    +
    +num_sphere_samples#
    -
    -use_atom_edge_embedding#
    +
    +edge_channels#
    -
    -share_atom_edge_embedding#
    +
    +use_atom_edge_embedding#
    -
    -use_m_share_rad#
    +
    +share_atom_edge_embedding#
    -
    -distance_function#
    +
    +use_m_share_rad#
    -
    -num_distance_basis#
    +
    +distance_function#
    -
    -attn_activation#
    +
    +num_distance_basis#
    -
    -use_s2_act_attn#
    +
    +attn_activation#
    -
    -use_attn_renorm#
    +
    +use_s2_act_attn#
    -
    -ffn_activation#
    +
    +use_attn_renorm#
    -
    -use_gate_act#
    +
    +ffn_activation#
    -
    -use_grid_mlp#
    +
    +use_gate_act#
    -
    -use_sep_s2_act#
    +
    +use_grid_mlp#
    -
    -alpha_drop#
    +
    +use_sep_s2_act#
    -
    -drop_path_rate#
    +
    +alpha_drop#
    -
    -proj_drop#
    +
    +drop_path_rate#
    -
    -avg_num_nodes#
    +
    +proj_drop#
    -
    -avg_degree#
    +
    +avg_num_nodes#
    -
    -use_energy_lin_ref#
    +
    +avg_degree#
    -
    -load_energy_lin_ref#
    +
    +use_energy_lin_ref#
    -
    -weight_init#
    +
    +load_energy_lin_ref#
    -
    -enforce_max_neighbors_strictly#
    +
    +weight_init#
    -
    -device = 'cpu'#
    +
    +enforce_max_neighbors_strictly#
    -
    -grad_forces = False#
    +
    +device = 'cpu'#
    -
    -num_resolutions: int#
    +
    +grad_forces = False#
    -
    -sphere_channels_all: int#
    +
    +num_resolutions: int#
    -
    -sphere_embedding#
    +
    +sphere_channels_all: int#
    -
    -edge_channels_list#
    +
    +sphere_embedding#
    -
    -SO3_rotation#
    +
    +edge_channels_list#
    -
    -mappingReduced#
    +
    +SO3_rotation#
    -
    -SO3_grid#
    +
    +mappingReduced#
    -
    -edge_degree_embedding#
    +
    +SO3_grid#
    -
    -blocks#
    +
    +edge_degree_embedding#
    -
    -norm#
    +
    +blocks#
    -
    -energy_block#
    +
    +norm#
    -
    -_init_gp_partitions(atomic_numbers_full, data_batch_full, edge_index, edge_distance, edge_distance_vec)#
    +
    +forward(data: torch_geometric.data.batch.Batch) → dict[str, torch.Tensor]#
    +
    + +
    +
    +_init_gp_partitions(atomic_numbers_full, data_batch_full, edge_index, edge_distance, edge_distance_vec)#

    Graph Parallel This creates the required partial tensors for each rank given the full tensors. The tensors are split on the dimension along the node index using node_partition.

    -
    -forward(data)#
    -
    - -
    -
    -_init_edge_rot_mat(data, edge_index, edge_distance_vec)#
    +
    +_init_edge_rot_mat(data, edge_index, edge_distance_vec)#
    -
    -property num_params#
    -
    - -
    -
    -_init_weights(m)#
    +
    +property num_params#
    -
    -_uniform_init_rad_func_linear_weights(m)#
    -
    - -
    -
    -_uniform_init_linear_weights(m)#
    -
    - -
    -
    -no_weight_decay() → set#
    +
    +no_weight_decay() → set#

    Returns a list of parameters with no weight decay.

    -
    -
    -class core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone(*args, **kwargs)#
    -

    Bases: EquiformerV2, fairchem.core.models.base.BackboneInterface

    -

    Equiformer with graph attention built upon SO(2) convolution and feedforward network built upon S2 activation

    -
    -
    Parameters:
    -
      -

    • use_pbc (bool) – Use periodic boundary conditions

      • -

    • use_pbc_single (bool) – Process batch PBC graphs one at a time

      • -

    • regress_forces (bool) – Compute forces

      • -

    • otf_graph (bool) – Compute graph On The Fly (OTF)

      • -

    • max_neighbors (int) – Maximum number of neighbors per atom

      • -

    • max_radius (float) – Maximum distance between nieghboring atoms in Angstroms

      • -

    • max_num_elements (int) – Maximum atomic number

      • -

    • num_layers (int) – Number of layers in the GNN

      • -

    • sphere_channels (int) – Number of spherical channels (one set per resolution)

      • -

    • attn_hidden_channels (int) – Number of hidden channels used during SO(2) graph attention

      • -

    • num_heads (int) – Number of attention heads

      • -

    • attn_alpha_head (int) – Number of channels for alpha vector in each attention head

      • -

    • attn_value_head (int) – Number of channels for value vector in each attention head

      • -

    • ffn_hidden_channels (int) – Number of hidden channels used during feedforward network

      • -

    • norm_type (str) – Type of normalization layer ([‘layer_norm’, ‘layer_norm_sh’, ‘rms_norm_sh’])

      • -

    • lmax_list (int) – List of maximum degree of the spherical harmonics (1 to 10)

      • -

    • mmax_list (int) – List of maximum order of the spherical harmonics (0 to lmax)

      • -

    • grid_resolution (int) – Resolution of SO3_Grid

      • -

    • num_sphere_samples (int) – Number of samples used to approximate the integration of the sphere in the output blocks

      • -

    • edge_channels (int) – Number of channels for the edge invariant features

      • -

    • use_atom_edge_embedding (bool) – Whether to use atomic embedding along with relative distance for edge scalar features

      • -

    • share_atom_edge_embedding (bool) – Whether to share atom_edge_embedding across all blocks

      • -

    • use_m_share_rad (bool) – Whether all m components within a type-L vector of one channel share radial function weights

      • -

    • distance_function ("gaussian", "sigmoid", "linearsigmoid", "silu") – Basis function used for distances

      • -

    • attn_activation (str) – Type of activation function for SO(2) graph attention

      • -

    • use_s2_act_attn (bool) – Whether to use attention after S2 activation. Otherwise, use the same attention as Equiformer

      • -

    • use_attn_renorm (bool) – Whether to re-normalize attention weights

      • -

    • ffn_activation (str) – Type of activation function for feedforward network

      • -

    • use_gate_act (bool) – If True, use gate activation. Otherwise, use S2 activation

      • -

    • use_grid_mlp (bool) – If True, use projecting to grids and performing MLPs for FFNs.

      • -

    • use_sep_s2_act (bool) – If True, use separable S2 activation when use_gate_act is False.

      • -

    • alpha_drop (float) – Dropout rate for attention weights

      • -

    • drop_path_rate (float) – Drop path rate

      • -

    • proj_drop (float) – Dropout rate for outputs of attention and FFN in Transformer blocks

      • -

    • weight_init (str) – [‘normal’, ‘uniform’] initialization of weights of linear layers except those in radial functions

      • -

    • enforce_max_neighbors_strictly (bool) – When edges are subselected based on the max_neighbors arg, arbitrarily select amongst equidistant / degenerate edges to have exactly the correct number.

      • -

    • avg_num_nodes (float) – Average number of nodes per graph

      • -

    • avg_degree (float) – Average degree of nodes in the graph

      • -

    • use_energy_lin_ref (bool) – Whether to add the per-atom energy references during prediction. -During training and validation, this should be kept False since we use the lin_ref parameter in the OC22 dataloader to subtract the per-atom linear references from the energy targets. -During prediction (where we don’t have energy targets), this can be set to True to add the per-atom linear references to the predicted energies.

      • -

    • load_energy_lin_ref (bool) – Whether to add nn.Parameters for the per-element energy references. -This additional flag is there to ensure compatibility when strict-loading checkpoints, since the use_energy_lin_ref flag can be either True or False even if the model is trained with linear references. -You can’t have use_energy_lin_ref = True and load_energy_lin_ref = False, since the model will not have the parameters for the linear references. All other combinations are fine.

      • -
    -
    -
    -
    -
    -energy_block = None#
    -
    - -
    -
    -force_block = None#
    -
    - -
    -
    -forward(data: torch_geometric.data.batch.Batch) → dict[str, torch.Tensor]#
    -

    Backbone forward.

    -
    -
    Parameters:
    -

    data (DataBatch) – Atomic systems as input

    -
    -
    Returns:
    -

    embedding – Return backbone embeddings for the given input

    -
    -
    Return type:
    -

    dict[str->torch.Tensor]

    -
    -
    -
    - -
    -
    -class core.models.equiformer_v2.equiformer_v2.EquiformerV2EnergyHead(backbone)#
    +class core.models.equiformer_v2.equiformer_v2.EquiformerV2EnergyHead(backbone, reduce: str = 'sum')#

    Bases: torch.nn.Module, fairchem.core.models.base.HeadInterface

    Base class for all neural network modules.

    Your models should also subclass this class.

    @@ -1269,6 +1187,11 @@

    Module Contents +
    +reduce#
    +

    +
    avg_num_nodes#
    @@ -1336,6 +1259,11 @@

    Module Contents +
    +activation_checkpoint#
    +

    +
    force_block#
    @@ -1406,11 +1334,11 @@

    Module Contents

    next

    -

    core.models.equiformer_v2.gaussian_rbf

    +

    core.models.equiformer_v2.equiformer_v2_deprecated

     @@ -1432,88 +1360,84 @@

    Module Contents
  • Attributes
  • Classes
    • +
  • Functions
  • Module Contents @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -823,12 +823,12 @@

    Module Contents

    previous

    -

    core.models.equiformer_v2.equiformer_v2

    +

    core.models.equiformer_v2.eqv2_to_eqv2_hydra

     DOCUMENTATION_OPTIONS.pagename = 'autoapi/core/models/equiformer_v2/index'; - + @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -714,6 +714,7 @@

    Contents

    Subpackages#

    @@ -726,6 +727,8 @@

    Submodulescore.models.equiformer_v2.drop
  • core.models.equiformer_v2.edge_rot_mat
  • core.models.equiformer_v2.equiformer_v2
    • +
  • core.models.equiformer_v2.equiformer_v2_deprecated
    • +
  • core.models.equiformer_v2.eqv2_to_eqv2_hydra
  • core.models.equiformer_v2.gaussian_rbf
  • core.models.equiformer_v2.input_block
  • core.models.equiformer_v2.layer_norm
    • @@ -743,7 +746,7 @@

    Classes#<
    - +

    EquiformerV2

    Equiformer with graph attention built upon SO(2) convolution and feedforward network built upon S2 activation

    THIS CLASS HAS BEEN DEPRECATED! Please use "EquiformerV2BackboneAndHeads"
    @@ -755,6 +758,7 @@

    Package Contents class core.models.equiformer_v2.EquiformerV2(use_pbc: bool = True, use_pbc_single: bool = False, regress_forces: bool = True, otf_graph: bool = True, max_neighbors: int = 500, max_radius: float = 5.0, max_num_elements: int = 90, num_layers: int = 12, sphere_channels: int = 128, attn_hidden_channels: int = 128, num_heads: int = 8, attn_alpha_channels: int = 32, attn_value_channels: int = 16, ffn_hidden_channels: int = 512, norm_type: str = 'rms_norm_sh', lmax_list: list[int] | None = None, mmax_list: list[int] | None = None, grid_resolution: int | None = None, num_sphere_samples: int = 128, edge_channels: int = 128, use_atom_edge_embedding: bool = True, share_atom_edge_embedding: bool = False, use_m_share_rad: bool = False, distance_function: str = 'gaussian', num_distance_basis: int = 512, attn_activation: str = 'scaled_silu', use_s2_act_attn: bool = False, use_attn_renorm: bool = True, ffn_activation: str = 'scaled_silu', use_gate_act: bool = False, use_grid_mlp: bool = False, use_sep_s2_act: bool = True, alpha_drop: float = 0.1, drop_path_rate: float = 0.05, proj_drop: float = 0.0, weight_init: str = 'normal', enforce_max_neighbors_strictly: bool = True, avg_num_nodes: float | None = None, avg_degree: float | None = None, use_energy_lin_ref: bool | None = False, load_energy_lin_ref: bool | None = False)#

    Bases: torch.nn.Module, fairchem.core.models.base.GraphModelMixin

    +

    THIS CLASS HAS BEEN DEPRECATED! Please use “EquiformerV2BackboneAndHeads”

    Equiformer with graph attention built upon SO(2) convolution and feedforward network built upon S2 activation

    Parameters:
    @@ -1170,11 +1174,11 @@

    Package Contents

    next

    -

    core.models.equiformer_v2.trainers

    +

    core.models.equiformer_v2.prediction_heads

     diff --git a/autoapi/core/models/equiformer_v2/input_block/index.html b/autoapi/core/models/equiformer_v2/input_block/index.html index 73e6920dea..e3ec893211 100644 --- a/autoapi/core/models/equiformer_v2/input_block/index.html +++ b/autoapi/core/models/equiformer_v2/input_block/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/equiformer_v2/layer_norm/index.html b/autoapi/core/models/equiformer_v2/layer_norm/index.html index a74d250cf0..4322a07a24 100644 --- a/autoapi/core/models/equiformer_v2/layer_norm/index.html +++ b/autoapi/core/models/equiformer_v2/layer_norm/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -816,8 +816,7 @@

    Module Contents
    __repr__() → str#
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    diff --git a/autoapi/core/models/equiformer_v2/module_list/index.html b/autoapi/core/models/equiformer_v2/module_list/index.html index 6116fcce21..ed1493b423 100644 --- a/autoapi/core/models/equiformer_v2/module_list/index.html +++ b/autoapi/core/models/equiformer_v2/module_list/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
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    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/equiformer_v2/prediction_heads/index.html b/autoapi/core/models/equiformer_v2/prediction_heads/index.html new file mode 100644 index 0000000000..bda89be960 --- /dev/null +++ b/autoapi/core/models/equiformer_v2/prediction_heads/index.html @@ -0,0 +1,896 @@ + + + + + + + + + + + core.models.equiformer_v2.prediction_heads + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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    core.models.equiformer_v2.prediction_heads

    + +
    + +
    +
    + + + + +
    + +
    +

    core.models.equiformer_v2.prediction_heads#

    +
    +

    Submodules#

    +
    + +
    +
    +
    +

    Classes#

    +
    + + + + + +

    Rank2SymmetricTensorHead

    A rank 2 symmetric tensor prediction head.

    +
    +
    +
    +

    Package Contents#

    +
    +
    +class core.models.equiformer_v2.prediction_heads.Rank2SymmetricTensorHead(backbone: fairchem.core.models.base.BackboneInterface, output_name: str, decompose: bool = False, edge_level_mlp: bool = False, num_mlp_layers: int = 2, use_source_target_embedding: bool = False, extensive: bool = False, avg_num_nodes: int = 1.0, default_norm_type: str = 'layer_norm_sh')#
    +

    Bases: torch.nn.Module, fairchem.core.models.base.HeadInterface

    +

    A rank 2 symmetric tensor prediction head.

    +
    +
    +ouput_name#
    +

    name of output prediction property (ie, stress)

    +
    + +
    +
    +sphharm_norm#
    +

    layer normalization for spherical harmonic edge weights

    +
    + +
    +
    +xedge_layer_norm#
    +

    embedding layer norm

    +
    + +
    +
    +block#
    +

    rank 2 equivariant symmetric tensor block

    +
    + +
    +
    +output_name#
    +
    + +
    +
    +decompose#
    +
    + +
    +
    +use_source_target_embedding#
    +
    + +
    +
    +avg_num_nodes#
    +
    + +
    +
    +sphharm_norm#
    +
    + +
    +
    +xedge_layer_norm#
    +
    + +
    +
    +forward(data: dict[str, torch.Tensor] | torch.Tensor, emb: dict[str, torch.Tensor]) → dict[str, torch.Tensor]#
    +
    +
    Parameters:
    +
      +

    • data – data batch

      • +

    • emb – dictionary with embedding object and graph data

      • +
    +
    +
    +

    Returns: dict of {output property name: predicted value}

    +
    + +
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    + + + +
    + + +
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    + Contents +
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    + +
    + + +
    +
    + +
    + +
    + +

    +By FAIR Chemistry & Collaborators +

    + +
    + +
    + + +

    + + © Copyright 2024. +
    + +

    + +
    + +
    + +
    + +
    + +
    + +
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    + + +
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    + + + + + +
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    + + \ No newline at end of file diff --git a/autoapi/core/models/equiformer_v2/prediction_heads/rank2/index.html b/autoapi/core/models/equiformer_v2/prediction_heads/rank2/index.html new file mode 100644 index 0000000000..796b9ca850 --- /dev/null +++ b/autoapi/core/models/equiformer_v2/prediction_heads/rank2/index.html @@ -0,0 +1,1061 @@ + + + + + + + + + + + core.models.equiformer_v2.prediction_heads.rank2 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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    core.models.equiformer_v2.prediction_heads.rank2

    + +
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    core.models.equiformer_v2.prediction_heads.rank2#

    +

    Copyright (c) Meta, Inc. and its affiliates.

    +

    This source code is licensed under the MIT license found in the +LICENSE file in the root directory of this source tree.

    +
    +

    Classes#

    +
    + + + + + + + + + + + +

    Rank2Block

    Output block for predicting rank-2 tensors (stress, dielectric tensor).

    Rank2DecompositionEdgeBlock

    Output block for predicting rank-2 tensors (stress, dielectric tensor, etc).

    Rank2SymmetricTensorHead

    A rank 2 symmetric tensor prediction head.

    +
    +
    +
    +

    Module Contents#

    +
    +
    +class core.models.equiformer_v2.prediction_heads.rank2.Rank2Block(emb_size: int, num_layers: int = 2, edge_level: bool = False, extensive: bool = False)#
    +

    Bases: torch.nn.Module

    +

    Output block for predicting rank-2 tensors (stress, dielectric tensor). +Applies outer product between edges and computes node-wise or edge-wise MLP.

    +
    +
    Parameters:
    +
      +

    • emb_size (int) – Size of edge embedding used to compute outer product

      • +

    • num_layers (int) – Number of layers of the MLP

      • +

    • edge_level (bool) – If true apply MLP at edge level before pooling, otherwise use MLP at nodes after pooling

      • +

    • extensive (bool) – Whether to sum or average the outer products

      • +
    +
    +
    +
    +
    +edge_level#
    +
    + +
    +
    +emb_size#
    +
    + +
    +
    +extensive#
    +
    + +
    +
    +scalar_nonlinearity#
    +
    + +
    +
    +r2tensor_MLP#
    +
    + +
    +
    +forward(edge_distance_vec, x_edge, edge_index, data)#
    +
    +
    Parameters:
    +
      +

    • edge_distance_vec (torch.Tensor) – Tensor of shape (…, 3)

      • +

    • x_edge (torch.Tensor) – Tensor of shape (…, emb_size)

      • +

    • edge_index (torch.Tensor) – Tensor of shape (2, nEdges)

      • +

    • data – LMDBDataset sample

      • +
    +
    +
    +
    + +
    + +
    +
    +class core.models.equiformer_v2.prediction_heads.rank2.Rank2DecompositionEdgeBlock(emb_size: int, num_layers: int = 2, edge_level: bool = False, extensive: bool = False)#
    +

    Bases: torch.nn.Module

    +

    Output block for predicting rank-2 tensors (stress, dielectric tensor, etc). +Decomposes a rank-2 symmetric tensor into irrep degree 0 and 2.

    +
    +
    Parameters:
    +
      +

    • emb_size (int) – Size of edge embedding used to compute outer product

      • +

    • num_layers (int) – Number of layers of the MLP

      • +

    • edge_level (bool) – If true apply MLP at edge level before pooling, otherwise use MLP at nodes after pooling

      • +

    • extensive (bool) – Whether to sum or average the outer products

      • +
    +
    +
    +
    +
    +emb_size#
    +
    + +
    +
    +edge_level#
    +
    + +
    +
    +extensive#
    +
    + +
    +
    +scalar_nonlinearity#
    +
    + +
    +
    +scalar_MLP#
    +
    + +
    +
    +irrep2_MLP#
    +
    + +
    +
    +change_mat#
    +
    + +
    +
    +forward(edge_distance_vec, x_edge, edge_index, data)#
    +
    +
    Parameters:
    +
      +

    • edge_distance_vec (torch.Tensor) – Tensor of shape (…, 3)

      • +

    • x_edge (torch.Tensor) – Tensor of shape (…, emb_size)

      • +

    • edge_index (torch.Tensor) – Tensor of shape (2, nEdges)

      • +

    • data – LMDBDataset sample

      • +
    +
    +
    +
    + +
    + +
    +
    +class core.models.equiformer_v2.prediction_heads.rank2.Rank2SymmetricTensorHead(backbone: fairchem.core.models.base.BackboneInterface, output_name: str, decompose: bool = False, edge_level_mlp: bool = False, num_mlp_layers: int = 2, use_source_target_embedding: bool = False, extensive: bool = False, avg_num_nodes: int = 1.0, default_norm_type: str = 'layer_norm_sh')#
    +

    Bases: torch.nn.Module, fairchem.core.models.base.HeadInterface

    +

    A rank 2 symmetric tensor prediction head.

    +
    +
    +ouput_name#
    +

    name of output prediction property (ie, stress)

    +
    + +
    +
    +sphharm_norm#
    +

    layer normalization for spherical harmonic edge weights

    +
    + +
    +
    +xedge_layer_norm#
    +

    embedding layer norm

    +
    + +
    +
    +block#
    +

    rank 2 equivariant symmetric tensor block

    +
    + +
    +
    +output_name#
    +
    + +
    +
    +decompose#
    +
    + +
    +
    +use_source_target_embedding#
    +
    + +
    +
    +avg_num_nodes#
    +
    + +
    +
    +sphharm_norm#
    +
    + +
    +
    +xedge_layer_norm#
    +
    + +
    +
    +forward(data: dict[str, torch.Tensor] | torch.Tensor, emb: dict[str, torch.Tensor]) → dict[str, torch.Tensor]#
    +
    +
    Parameters:
    +
      +

    • data – data batch

      • +

    • emb – dictionary with embedding object and graph data

      • +
    +
    +
    +

    Returns: dict of {output property name: predicted value}

    +
    + +
    + +
    +
    + + + + +
    + + + + + + + + +
    + + + +
    + + +
    +
    + Contents +
    +
    + +
    + + +
    +
    + +
    + +
    + +

    +By FAIR Chemistry & Collaborators +

    + +
    + +
    + + +

    + + © Copyright 2024. +
    + +

    + +
    + +
    + +
    + +
    + +
    + +
    +
    + + +
    +
    +
    + + + + + +
    +
    + + \ No newline at end of file diff --git a/autoapi/core/models/equiformer_v2/radial_function/index.html b/autoapi/core/models/equiformer_v2/radial_function/index.html index 807f9f80d7..4583b51f72 100644 --- a/autoapi/core/models/equiformer_v2/radial_function/index.html +++ b/autoapi/core/models/equiformer_v2/radial_function/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -670,7 +670,31 @@

    Module Contents
    modules = []#
    -

    +

    Return an iterator over all modules in the network.

    +
    +
    Yields:
    +

    Module – a module in the network

    +
    +
    +
    +

    Note

    +

    Duplicate modules are returned only once. In the following +example, l will be returned only once.

    +
    +

    Example:

    +
    >>> l = nn.Linear(2, 2)
+>>> net = nn.Sequential(l, l)
+>>> for idx, m in enumerate(net.modules()):
+...     print(idx, '->', m)
+
+0 -> Sequential(
+  (0): Linear(in_features=2, out_features=2, bias=True)
+  (1): Linear(in_features=2, out_features=2, bias=True)
+)
+1 -> Linear(in_features=2, out_features=2, bias=True)
+
    +
    +
    diff --git a/autoapi/core/models/equiformer_v2/so2_ops/index.html b/autoapi/core/models/equiformer_v2/so2_ops/index.html index dbb9801c20..f018107cbc 100644 --- a/autoapi/core/models/equiformer_v2/so2_ops/index.html +++ b/autoapi/core/models/equiformer_v2/so2_ops/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/equiformer_v2/so3/index.html b/autoapi/core/models/equiformer_v2/so3/index.html index c0f5d9b2b6..92b27dd2be 100644 --- a/autoapi/core/models/equiformer_v2/so3/index.html +++ b/autoapi/core/models/equiformer_v2/so3/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -863,8 +863,7 @@

    Module Contents
    __repr__() → str#
    -

    Return repr(self).

    -

    +
    @@ -1155,8 +1154,7 @@

    Module Contents
    __repr__() → str#
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    Return repr(self).

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    Module Contents
    __repr__() → str#
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    Return repr(self).

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    diff --git a/autoapi/core/models/equiformer_v2/trainers/energy_trainer/index.html b/autoapi/core/models/equiformer_v2/trainers/energy_trainer/index.html index ab6910eca3..e67d87ab95 100644 --- a/autoapi/core/models/equiformer_v2/trainers/energy_trainer/index.html +++ b/autoapi/core/models/equiformer_v2/trainers/energy_trainer/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -664,7 +664,7 @@

    Classes#<

    Module Contents#

    -class core.models.equiformer_v2.trainers.energy_trainer.EquiformerV2EnergyTrainer(task, model, outputs, dataset, optimizer, loss_functions, evaluation_metrics, identifier, timestamp_id=None, run_dir=None, is_debug=False, print_every=100, seed=None, logger='wandb', local_rank=0, amp=False, cpu=False, slurm=None, noddp=False, name='ocp', gp_gpus=None)#
    +class core.models.equiformer_v2.trainers.energy_trainer.EquiformerV2EnergyTrainer(task: dict[str, str | Any], model: dict[str, Any], outputs: dict[str, str | int], dataset: dict[str, str | float], optimizer: dict[str, str | float], loss_functions: dict[str, str | float], evaluation_metrics: dict[str, str], identifier: str, local_rank: int, timestamp_id: str | None = None, run_dir: str | None = None, is_debug: bool = False, print_every: int = 100, seed: int | None = None, logger: str = 'wandb', amp: bool = False, cpu: bool = False, name: str = 'ocp', slurm=None, gp_gpus: int | None = None, inference_only: bool = False)#

    Bases: fairchem.core.trainers.OCPTrainer

    Trainer class for the Structure to Energy & Force (S2EF) and Initial State to Relaxed State (IS2RS) tasks.

    @@ -695,13 +695,10 @@

    Module ContentsNone)

  • logger (str, optional) – Type of logger to be used. (default: wandb)

    • -

  • local_rank (int, optional) – Local rank of the process, only applicable for distributed training. -(default: 0)

  • amp (bool, optional) – Run using automatic mixed precision. (default: False)

  • slurm (dict) – Slurm configuration. Currently just for keeping track. (default: {})

    • -

  • noddp (bool, optional) – Run model without DDP.

    • diff --git a/autoapi/core/models/equiformer_v2/trainers/forces_trainer/index.html b/autoapi/core/models/equiformer_v2/trainers/forces_trainer/index.html index b60ad72fad..ab4b315921 100644 --- a/autoapi/core/models/equiformer_v2/trainers/forces_trainer/index.html +++ b/autoapi/core/models/equiformer_v2/trainers/forces_trainer/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -664,7 +664,7 @@

    Classes#<

    Module Contents#

    -class core.models.equiformer_v2.trainers.forces_trainer.EquiformerV2ForcesTrainer(task, model, outputs, dataset, optimizer, loss_functions, evaluation_metrics, identifier, timestamp_id=None, run_dir=None, is_debug=False, print_every=100, seed=None, logger='wandb', local_rank=0, amp=False, cpu=False, slurm=None, noddp=False, name='ocp', gp_gpus=None)#
    +class core.models.equiformer_v2.trainers.forces_trainer.EquiformerV2ForcesTrainer(task: dict[str, str | Any], model: dict[str, Any], outputs: dict[str, str | int], dataset: dict[str, str | float], optimizer: dict[str, str | float], loss_functions: dict[str, str | float], evaluation_metrics: dict[str, str], identifier: str, local_rank: int, timestamp_id: str | None = None, run_dir: str | None = None, is_debug: bool = False, print_every: int = 100, seed: int | None = None, logger: str = 'wandb', amp: bool = False, cpu: bool = False, name: str = 'ocp', slurm=None, gp_gpus: int | None = None, inference_only: bool = False)#

    Bases: fairchem.core.trainers.OCPTrainer

    Trainer class for the Structure to Energy & Force (S2EF) and Initial State to Relaxed State (IS2RS) tasks.

    @@ -695,13 +695,10 @@

    Module ContentsNone)

  • logger (str, optional) – Type of logger to be used. (default: wandb)

    • -

  • local_rank (int, optional) – Local rank of the process, only applicable for distributed training. -(default: 0)

  • amp (bool, optional) – Run using automatic mixed precision. (default: False)

  • slurm (dict) – Slurm configuration. Currently just for keeping track. (default: {})

    • -

  • noddp (bool, optional) – Run model without DDP.

    • diff --git a/autoapi/core/models/equiformer_v2/trainers/index.html b/autoapi/core/models/equiformer_v2/trainers/index.html index eaf4cef4ef..3bc1c8931b 100644 --- a/autoapi/core/models/equiformer_v2/trainers/index.html +++ b/autoapi/core/models/equiformer_v2/trainers/index.html @@ -62,7 +62,7 @@ - + @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -682,12 +682,12 @@

    Submodules

    previous

    -

    core.models.equiformer_v2

    +

    core.models.equiformer_v2.prediction_heads.rank2

     core.models.utils
  • core.models.base
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    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/equiformer_v2/transformer_block/index.html b/autoapi/core/models/equiformer_v2/transformer_block/index.html index 0c03314379..972226bd37 100644 --- a/autoapi/core/models/equiformer_v2/transformer_block/index.html +++ b/autoapi/core/models/equiformer_v2/transformer_block/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/equiformer_v2/wigner/index.html b/autoapi/core/models/equiformer_v2/wigner/index.html index f10818b2db..91af1dc13e 100644 --- a/autoapi/core/models/equiformer_v2/wigner/index.html +++ b/autoapi/core/models/equiformer_v2/wigner/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/escn/escn/index.html b/autoapi/core/models/escn/escn/index.html index 0e531258aa..ce61eba00d 100644 --- a/autoapi/core/models/escn/escn/index.html +++ b/autoapi/core/models/escn/escn/index.html @@ -61,7 +61,7 @@ - + @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -670,6 +670,7 @@

    Contents

  • eSCNEnergyHead
    • @@ -838,7 +839,7 @@

    Classes#<

    Module Contents#

    -class core.models.escn.escn.eSCN(use_pbc: bool = True, use_pbc_single: bool = False, regress_forces: bool = True, otf_graph: bool = False, max_neighbors: int = 40, cutoff: float = 8.0, max_num_elements: int = 90, num_layers: int = 8, lmax_list: list[int] | None = None, mmax_list: list[int] | None = None, sphere_channels: int = 128, hidden_channels: int = 256, edge_channels: int = 128, num_sphere_samples: int = 128, distance_function: str = 'gaussian', basis_width_scalar: float = 1.0, distance_resolution: float = 0.02, show_timing_info: bool = False)#
    +class core.models.escn.escn.eSCN(use_pbc: bool = True, use_pbc_single: bool = False, regress_forces: bool = True, otf_graph: bool = False, max_neighbors: int = 40, cutoff: float = 8.0, max_num_elements: int = 90, num_layers: int = 8, lmax_list: list[int] | None = None, mmax_list: list[int] | None = None, sphere_channels: int = 128, hidden_channels: int = 256, edge_channels: int = 128, num_sphere_samples: int = 128, distance_function: str = 'gaussian', basis_width_scalar: float = 1.0, distance_resolution: float = 0.02, show_timing_info: bool = False, resolution: int | None = None)#

    Bases: torch.nn.Module, fairchem.core.models.base.GraphModelMixin

    Equivariant Spherical Channel Network Paper: Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs

    @@ -1040,7 +1041,7 @@

    Module Contents
    -class core.models.escn.escn.eSCNBackbone(use_pbc: bool = True, use_pbc_single: bool = False, regress_forces: bool = True, otf_graph: bool = False, max_neighbors: int = 40, cutoff: float = 8.0, max_num_elements: int = 90, num_layers: int = 8, lmax_list: list[int] | None = None, mmax_list: list[int] | None = None, sphere_channels: int = 128, hidden_channels: int = 256, edge_channels: int = 128, num_sphere_samples: int = 128, distance_function: str = 'gaussian', basis_width_scalar: float = 1.0, distance_resolution: float = 0.02, show_timing_info: bool = False)#
    +class core.models.escn.escn.eSCNBackbone(use_pbc: bool = True, use_pbc_single: bool = False, regress_forces: bool = True, otf_graph: bool = False, max_neighbors: int = 40, cutoff: float = 8.0, max_num_elements: int = 90, num_layers: int = 8, lmax_list: list[int] | None = None, mmax_list: list[int] | None = None, sphere_channels: int = 128, hidden_channels: int = 256, edge_channels: int = 128, num_sphere_samples: int = 128, distance_function: str = 'gaussian', basis_width_scalar: float = 1.0, distance_resolution: float = 0.02, show_timing_info: bool = False, resolution: int | None = None)#

    Bases: eSCN, fairchem.core.models.base.BackboneInterface

    Equivariant Spherical Channel Network Paper: Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs

    @@ -1089,7 +1090,7 @@

    Module Contents
    -class core.models.escn.escn.eSCNEnergyHead(backbone)#
    +class core.models.escn.escn.eSCNEnergyHead(backbone, reduce='sum')#

    Bases: torch.nn.Module, fairchem.core.models.base.HeadInterface

    Base class for all neural network modules.

    Your models should also subclass this class.

    @@ -1127,6 +1128,11 @@

    Module Contentsenergy_block = None#

    +
    +
    +reduce#
    +
    +
    forward(data: torch_geometric.data.batch.Batch, emb: dict[str, torch.Tensor]) → dict[str, torch.Tensor]#
    @@ -1768,11 +1774,11 @@

    Module Contents

    next

    -

    core.models.escn.so3

    +

    core.models.escn.escn_exportable

     @@ -1837,6 +1843,7 @@

    Module ContentseSCNEnergyHead diff --git a/autoapi/core/models/escn/escn_exportable/index.html b/autoapi/core/models/escn/escn_exportable/index.html new file mode 100644 index 0000000000..60f251ccbb --- /dev/null +++ b/autoapi/core/models/escn/escn_exportable/index.html @@ -0,0 +1,1723 @@ + + + + + + + + + + + core.models.escn.escn_exportable + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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    core.models.escn.escn_exportable

    + +
    +
    + +
    +

    Contents

    +
    + +
    +
    +
    + + + + +
    + +
    +

    core.models.escn.escn_exportable#

    +

    Copyright (c) Meta, Inc. and its affiliates.

    +

    This source code is licensed under the MIT license found in the +LICENSE file in the root directory of this source tree.

    +
    +

    Classes#

    +
    + + + + + + + + + + + + + + + + + + + + + + + + + + +

    eSCN

    Equivariant Spherical Channel Network

    LayerBlock

    Layer block: Perform one layer (message passing and aggregation) of the GNN

    MessageBlock

    Message block: Perform message passing

    SO2Block

    SO(2) Block: Perform SO(2) convolutions for all m (orders)

    SO2Conv

    SO(2) Conv: Perform an SO(2) convolution

    EdgeBlock

    Edge Block: Compute invariant edge representation from edge diatances and atomic numbers

    EnergyBlock

    Energy Block: Output block computing the energy

    ForceBlock

    Force Block: Output block computing the per atom forces

    +
    +
    +
    +

    Module Contents#

    +
    +
    +class core.models.escn.escn_exportable.eSCN(regress_forces: bool = True, cutoff: float = 8.0, max_num_elements: int = 90, num_layers: int = 8, lmax: int = 4, mmax: int = 2, sphere_channels: int = 128, hidden_channels: int = 256, edge_channels: int = 128, num_sphere_samples: int = 128, distance_function: str = 'gaussian', basis_width_scalar: float = 1.0, distance_resolution: float = 0.02, resolution: int | None = None)#
    +

    Bases: torch.nn.Module

    +

    Equivariant Spherical Channel Network +Paper: Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs

    +
    +
    Parameters:
    +
      +

    • regress_forces (bool) – Compute forces

      • +

    • cutoff (float) – Maximum distance between nieghboring atoms in Angstroms

      • +

    • max_num_elements (int) – Maximum atomic number

      • +

    • num_layers (int) – Number of layers in the GNN

      • +

    • lmax (int) – maximum degree of the spherical harmonics (1 to 10)

      • +

    • mmax (int) – maximum order of the spherical harmonics (0 to lmax)

      • +

    • sphere_channels (int) – Number of spherical channels (one set per resolution)

      • +

    • hidden_channels (int) – Number of hidden units in message passing

      • +

    • num_sphere_samples (int) – Number of samples used to approximate the integration of the sphere in the output blocks

      • +

    • edge_channels (int) – Number of channels for the edge invariant features

      • +

    • distance_function ("gaussian", "sigmoid", "linearsigmoid", "silu") – Basis function used for distances

      • +

    • basis_width_scalar (float) – Width of distance basis function

      • +

    • distance_resolution (float) – Distance between distance basis functions in Angstroms

      • +
    +
    +
    +
    +
    +regress_forces#
    +
    + +
    +
    +cutoff#
    +
    + +
    +
    +max_num_elements#
    +
    + +
    +
    +hidden_channels#
    +
    + +
    +
    +num_layers#
    +
    + +
    +
    +num_sphere_samples#
    +
    + +
    +
    +sphere_channels#
    +
    + +
    +
    +edge_channels#
    +
    + +
    +
    +distance_resolution#
    +
    + +
    +
    +lmax#
    +
    + +
    +
    +mmax#
    +
    + +
    +
    +basis_width_scalar#
    +
    + +
    +
    +distance_function#
    +
    + +
    +
    +act#
    +
    + +
    +
    +sphere_embedding#
    +
    + +
    +
    +num_gaussians#
    +
    + +
    +
    +SO3_grid#
    +
    + +
    +
    +mappingReduced#
    +
    + +
    +
    +layer_blocks#
    +
    + +
    +
    +energy_block#
    +
    + +
    +
    +sphere_points#
    +
    + +
    +
    +sphharm_weights: torch.nn.Parameter#
    +
    + +
    +
    +forward(data: dict[str, torch.Tensor]) → dict[str, torch.Tensor]#
    +
    + +
    +
    +_init_edge_rot_mat(edge_index, edge_distance_vec)#
    +
    + +
    +
    +property num_params: int#
    +
    + +
    + +
    +
    +class core.models.escn.escn_exportable.LayerBlock(layer_idx: int, sphere_channels: int, hidden_channels: int, edge_channels: int, lmax: int, mmax: int, distance_expansion, max_num_elements: int, SO3_grid: fairchem.core.models.escn.so3_exportable.SO3_Grid, act, mappingReduced)#
    +

    Bases: torch.nn.Module

    +

    Layer block: Perform one layer (message passing and aggregation) of the GNN

    +
    +
    Parameters:
    +
      +

    • layer_idx (int) – Layer number

      • +

    • sphere_channels (int) – Number of spherical channels

      • +

    • hidden_channels (int) – Number of hidden channels used during the SO(2) conv

      • +

    • edge_channels (int) – Size of invariant edge embedding

      • +

    • lmax (int) degrees (l)

      • +

    • mmax (int) – orders (m) for each resolution

      • +

    • distance_expansion (func) – Function used to compute distance embedding

      • +

    • max_num_elements (int) – Maximum number of atomic numbers

      • +

    • SO3_grid (SO3_grid) – Class used to convert from grid the spherical harmonic representations

      • +

    • act (function) – Non-linear activation function

      • +
    +
    +
    +
    +
    +layer_idx#
    +
    + +
    +
    +act#
    +
    + +
    +
    +lmax#
    +
    + +
    +
    +mmax#
    +
    + +
    +
    +sphere_channels#
    +
    + +
    +
    +SO3_grid#
    +
    + +
    +
    +mappingReduced#
    +
    + +
    +
    +message_block#
    +
    + +
    +
    +fc1_sphere#
    +
    + +
    +
    +fc2_sphere#
    +
    + +
    +
    +fc3_sphere#
    +
    + +
    +
    +forward(x: torch.Tensor, atomic_numbers: torch.Tensor, edge_distance: torch.Tensor, edge_index: torch.Tensor, wigner: torch.Tensor) → torch.Tensor#
    +
    + +
    + +
    +
    +class core.models.escn.escn_exportable.MessageBlock(layer_idx: int, sphere_channels: int, hidden_channels: int, edge_channels: int, lmax: int, mmax: int, distance_expansion, max_num_elements: int, SO3_grid: fairchem.core.models.escn.so3_exportable.SO3_Grid, act, mappingReduced)#
    +

    Bases: torch.nn.Module

    +

    Message block: Perform message passing

    +
    +
    Parameters:
    +
      +

    • layer_idx (int) – Layer number

      • +

    • sphere_channels (int) – Number of spherical channels

      • +

    • hidden_channels (int) – Number of hidden channels used during the SO(2) conv

      • +

    • edge_channels (int) – Size of invariant edge embedding

      • +

    • lmax (int) – degrees (l) for each resolution

      • +

    • mmax (int) – orders (m) for each resolution

      • +

    • distance_expansion (func) – Function used to compute distance embedding

      • +

    • max_num_elements (int) – Maximum number of atomic numbers

      • +

    • SO3_grid (SO3_grid) – Class used to convert from grid the spherical harmonic representations

      • +

    • act (function) – Non-linear activation function

      • +
    +
    +
    +
    +
    +layer_idx#
    +
    + +
    +
    +act#
    +
    + +
    +
    +hidden_channels#
    +
    + +
    +
    +sphere_channels#
    +
    + +
    +
    +SO3_grid#
    +
    + +
    +
    +lmax#
    +
    + +
    +
    +mmax#
    +
    + +
    +
    +edge_channels#
    +
    + +
    +
    +mappingReduced#
    +
    + +
    +
    +out_mask#
    +
    + +
    +
    +edge_block#
    +
    + +
    +
    +so2_block_source#
    +
    + +
    +
    +so2_block_target#
    +
    + +
    +
    +forward(x: torch.Tensor, atomic_numbers: torch.Tensor, edge_distance: torch.Tensor, edge_index: torch.Tensor, wigner: torch.Tensor) → torch.Tensor#
    +
    + +
    + +
    +
    +class core.models.escn.escn_exportable.SO2Block(sphere_channels: int, hidden_channels: int, edge_channels: int, lmax: int, mmax: int, act, mappingReduced)#
    +

    Bases: torch.nn.Module

    +

    SO(2) Block: Perform SO(2) convolutions for all m (orders)

    +
    +
    Parameters:
    +
      +

    • sphere_channels (int) – Number of spherical channels

      • +

    • hidden_channels (int) – Number of hidden channels used during the SO(2) conv

      • +

    • edge_channels (int) – Size of invariant edge embedding

      • +

    • lmax (int) – degrees (l) for each resolution

      • +

    • mmax (int) – orders (m) for each resolution

      • +

    • act (function) – Non-linear activation function

      • +
    +
    +
    +
    +
    +sphere_channels#
    +
    + +
    +
    +hidden_channels#
    +
    + +
    +
    +lmax#
    +
    + +
    +
    +mmax#
    +
    + +
    +
    +act#
    +
    + +
    +
    +mappingReduced#
    +
    + +
    +
    +num_channels_m0#
    +
    + +
    +
    +fc1_dist0#
    +
    + +
    +
    +fc1_m0#
    +
    + +
    +
    +fc2_m0#
    +
    + +
    +
    +so2_conv#
    +
    + +
    +
    +forward(x: torch.Tensor, x_edge: torch.Tensor)#
    +
    + +
    + +
    +
    +class core.models.escn.escn_exportable.SO2Conv(m: int, sphere_channels: int, hidden_channels: int, edge_channels: int, lmax: int, mmax: int, act)#
    +

    Bases: torch.nn.Module

    +

    SO(2) Conv: Perform an SO(2) convolution

    +
    +
    Parameters:
    +
      +

    • m (int) – Order of the spherical harmonic coefficients

      • +

    • sphere_channels (int) – Number of spherical channels

      • +

    • hidden_channels (int) – Number of hidden channels used during the SO(2) conv

      • +

    • edge_channels (int) – Size of invariant edge embedding

      • +

    • lmax (int) – degrees (l) for each resolution

      • +

    • mmax (int) – orders (m) for each resolution

      • +

    • act (function) – Non-linear activation function

      • +
    +
    +
    +
    +
    +hidden_channels#
    +
    + +
    +
    +lmax#
    +
    + +
    +
    +mmax#
    +
    + +
    +
    +sphere_channels#
    +
    + +
    +
    +m#
    +
    + +
    +
    +act#
    +
    + +
    +
    +num_coefficents = 0#
    +
    + +
    +
    +num_channels#
    +
    + +
    +
    +fc1_dist#
    +
    + +
    +
    +fc1_r#
    +
    + +
    +
    +fc2_r#
    +
    + +
    +
    +fc1_i#
    +
    + +
    +
    +fc2_i#
    +
    + +
    +
    +forward(x_m, x_edge) → torch.Tensor#
    +
    + +
    + +
    +
    +class core.models.escn.escn_exportable.EdgeBlock(edge_channels, distance_expansion, max_num_elements, act)#
    +

    Bases: torch.nn.Module

    +

    Edge Block: Compute invariant edge representation from edge diatances and atomic numbers

    +
    +
    Parameters:
    +
      +

    • edge_channels (int) – Size of invariant edge embedding

      • +

    • distance_expansion (func) – Function used to compute distance embedding

      • +

    • max_num_elements (int) – Maximum number of atomic numbers

      • +

    • act (function) – Non-linear activation function

      • +
    +
    +
    +
    +
    +in_channels#
    +
    + +
    +
    +distance_expansion#
    +
    + +
    +
    +act#
    +
    + +
    +
    +edge_channels#
    +
    + +
    +
    +max_num_elements#
    +
    + +
    +
    +fc1_dist#
    +
    + +
    +
    +source_embedding#
    +
    + +
    +
    +target_embedding#
    +
    + +
    +
    +fc1_edge_attr#
    +
    + +
    +
    +forward(edge_distance, source_element, target_element)#
    +
    + +
    + +
    +
    +class core.models.escn.escn_exportable.EnergyBlock(num_channels: int, num_sphere_samples: int, act)#
    +

    Bases: torch.nn.Module

    +

    Energy Block: Output block computing the energy

    +
    +
    Parameters:
    +
      +

    • num_channels (int) – Number of channels

      • +

    • num_sphere_samples (int) – Number of samples used to approximate the integral on the sphere

      • +

    • act (function) – Non-linear activation function

      • +
    +
    +
    +
    +
    +num_channels#
    +
    + +
    +
    +num_sphere_samples#
    +
    + +
    +
    +act#
    +
    + +
    +
    +fc1#
    +
    + +
    +
    +fc2#
    +
    + +
    +
    +fc3#
    +
    + +
    +
    +forward(x_pt) → torch.Tensor#
    +
    + +
    + +
    +
    +class core.models.escn.escn_exportable.ForceBlock(num_channels: int, num_sphere_samples: int, act)#
    +

    Bases: torch.nn.Module

    +

    Force Block: Output block computing the per atom forces

    +
    +
    Parameters:
    +
      +

    • num_channels (int) – Number of channels

      • +

    • num_sphere_samples (int) – Number of samples used to approximate the integral on the sphere

      • +

    • act (function) – Non-linear activation function

      • +
    +
    +
    +
    +
    +num_channels#
    +
    + +
    +
    +num_sphere_samples#
    +
    + +
    +
    +act#
    +
    + +
    +
    +fc1#
    +
    + +
    +
    +fc2#
    +
    + +
    +
    +fc3#
    +
    + +
    +
    +forward(x_pt, sphere_points) → torch.Tensor#
    +
    + +
    + +
    +
    + + + + +
    + + + + + + + + +
    + + + +
    + + +
    +
    + Contents +
    +
    + +
    + + +
    +
    + +
    + +
    + +

    +By FAIR Chemistry & Collaborators +

    + +
    + +
    + + +

    + + © Copyright 2024. +
    + +

    + +
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    + +
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    + + \ No newline at end of file diff --git a/autoapi/core/models/escn/index.html b/autoapi/core/models/escn/index.html index 7d752de651..702ee28014 100644 --- a/autoapi/core/models/escn/index.html +++ b/autoapi/core/models/escn/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
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  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
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  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -685,7 +685,9 @@

    Submodules

    @@ -704,7 +706,7 @@

    Classes#<

    Package Contents#

    -class core.models.escn.eSCN(use_pbc: bool = True, use_pbc_single: bool = False, regress_forces: bool = True, otf_graph: bool = False, max_neighbors: int = 40, cutoff: float = 8.0, max_num_elements: int = 90, num_layers: int = 8, lmax_list: list[int] | None = None, mmax_list: list[int] | None = None, sphere_channels: int = 128, hidden_channels: int = 256, edge_channels: int = 128, num_sphere_samples: int = 128, distance_function: str = 'gaussian', basis_width_scalar: float = 1.0, distance_resolution: float = 0.02, show_timing_info: bool = False)#
    +class core.models.escn.eSCN(use_pbc: bool = True, use_pbc_single: bool = False, regress_forces: bool = True, otf_graph: bool = False, max_neighbors: int = 40, cutoff: float = 8.0, max_num_elements: int = 90, num_layers: int = 8, lmax_list: list[int] | None = None, mmax_list: list[int] | None = None, sphere_channels: int = 128, hidden_channels: int = 256, edge_channels: int = 128, num_sphere_samples: int = 128, distance_function: str = 'gaussian', basis_width_scalar: float = 1.0, distance_resolution: float = 0.02, show_timing_info: bool = False, resolution: int | None = None)#

    Bases: torch.nn.Module, fairchem.core.models.base.GraphModelMixin

    Equivariant Spherical Channel Network Paper: Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs

    diff --git a/autoapi/core/models/escn/so3/index.html b/autoapi/core/models/escn/so3/index.html index 33e41c6cf9..1f7723600c 100644 --- a/autoapi/core/models/escn/so3/index.html +++ b/autoapi/core/models/escn/so3/index.html @@ -61,8 +61,8 @@ - - + + @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
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  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -1014,7 +1014,7 @@

    Module Contents
    -class core.models.escn.so3.SO3_Grid(lmax: int, mmax: int)#
    +class core.models.escn.so3.SO3_Grid(lmax: int, mmax: int, resolution: int | None = None)#

    Bases: torch.nn.Module

    Helper functions for grid representation of the irreps

    @@ -1106,20 +1106,20 @@

    Module Contents

    previous

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    core.models.escn.escn

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    core.models.escn.escn_exportable

    next

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    core.models.gemnet

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    core.models.escn.so3_exportable

     diff --git a/autoapi/core/models/escn/so3_exportable/index.html b/autoapi/core/models/escn/so3_exportable/index.html new file mode 100644 index 0000000000..350284e87b --- /dev/null +++ b/autoapi/core/models/escn/so3_exportable/index.html @@ -0,0 +1,1099 @@ + + + + + + + + + + + core.models.escn.so3_exportable + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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    core.models.escn.so3_exportable

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    core.models.escn.so3_exportable#

    +
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    Attributes#

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    + + + + + +

    __Jd

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    +
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    Classes#

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    CoefficientMapping

    Helper module for coefficients used to reshape l <--> m and to get coefficients of specific degree or order

    SO3_Grid

    Helper functions for grid representation of the irreps

    +
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    +
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    Functions#

    +
    + + + + + + + + + + + + + + +

    get_jd(→ torch.Tensor)

    wigner_D(→ torch.Tensor)

    _z_rot_mat(→ torch.Tensor)

    rotation_to_wigner(→ torch.Tensor)

    +
    +
    +
    +

    Module Contents#

    +
    +
    +core.models.escn.so3_exportable.__Jd#
    +
    + +
    +
    +core.models.escn.so3_exportable.get_jd() → torch.Tensor#
    +
    + +
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    +core.models.escn.so3_exportable.wigner_D(lv: int, alpha: torch.Tensor, beta: torch.Tensor, gamma: torch.Tensor) → torch.Tensor#
    +
    + +
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    +core.models.escn.so3_exportable._z_rot_mat(angle: torch.Tensor, lv: int) → torch.Tensor#
    +
    + +
    +
    +core.models.escn.so3_exportable.rotation_to_wigner(edge_rot_mat: torch.Tensor, start_lmax: int, end_lmax: int) → torch.Tensor#
    +
    + +
    +
    +class core.models.escn.so3_exportable.CoefficientMapping(lmax_list, mmax_list)#
    +

    Bases: torch.nn.Module

    +

    Helper module for coefficients used to reshape l <–> m and to get coefficients of specific degree or order

    +
    +
    Parameters:
    +
      +

    • (list (mmax_list) – int): List of maximum degree of the spherical harmonics

      • +

    • (list – int): List of maximum order of the spherical harmonics

      • +

    • use_rotate_inv_rescale (bool) – Whether to pre-compute inverse rotation rescale matrices

      • +
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    +lmax_list#
    +
    + +
    +
    +mmax_list#
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    + +
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    +num_resolutions#
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    + +
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    +l_harmonic#
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    +m_harmonic#
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    + +
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    +m_complex#
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    +res_size#
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    +offset = 0#
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    +num_coefficients#
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    +to_m#
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    +m_size#
    +
    + +
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    +complex_idx(m, lmax, m_complex, l_harmonic)#
    +

    Add m_complex and l_harmonic to the input arguments +since we cannot use self.m_complex.

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    +pre_compute_coefficient_idx()#
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    Pre-compute the results of coefficient_idx() and access them with prepare_coefficient_idx()

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    +prepare_coefficient_idx()#
    +

    Construct a list of buffers

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    +coefficient_idx(lmax: int, mmax: int)#
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    +pre_compute_rotate_inv_rescale()#
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    +__repr__()#
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    + +
    +
    +class core.models.escn.so3_exportable.SO3_Grid(lmax: int, mmax: int, normalization: str = 'integral', resolution: int | None = None)#
    +

    Bases: torch.nn.Module

    +

    Helper functions for grid representation of the irreps

    +
    +
    Parameters:
    +
      +

    • lmax (int) – Maximum degree of the spherical harmonics

      • +

    • mmax (int) – Maximum order of the spherical harmonics

      • +
    +
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    +lmax#
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    +mmax#
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    +lat_resolution#
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    + +
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    +mapping#
    +
    + +
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    +device = 'cpu'#
    +
    + +
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    +to_grid#
    +
    + +
    +
    +to_grid_mat#
    +
    + +
    +
    +from_grid#
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    + +
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    +from_grid_mat#
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    + +
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    +get_to_grid_mat(device=None)#
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    +get_from_grid_mat(device=None)#
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    + + + + +
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    + + + +
    + + +
    +
    + Contents +
    +
    + +
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    + +
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    +By FAIR Chemistry & Collaborators +

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    Attributes#

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    FTHYDRA_NAME

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    FineTuneMode

    Create a collection of name/value pairs.

    FTConfig

    FineTuneHydra

    Base class for all neural network modules.

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    -core.models.finetune_hydra.FTHYDRA_NAME = 'finetune_hydra'#
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    -class core.models.finetune_hydra.FineTuneMode(*args, **kwds)#
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    Bases: enum.Enum

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    Create a collection of name/value pairs.

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    >>> class Color(Enum):
-...     RED = 1
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-...     GREEN = 3
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-3
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-[<Color.RED: 1>, <Color.BLUE: 2>, <Color.GREEN: 3>]
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    Methods can be added to enumerations, and members can have their own -attributes – see the documentation for details.

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    -core.models.finetune_hydra.load_hydra_model(checkpoint_path: str) → fairchem.core.models.base.HydraInterface#
    -
    - -
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    -class core.models.finetune_hydra.FTConfig(config: dict)#
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    -FT_CONFIG_NAME = 'finetune_config'#
    -
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    -STARTING_CHECKPOINT = 'starting_checkpoint'#
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    -STARTING_MODEL = 'starting_model'#
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    -class core.models.finetune_hydra.FineTuneHydra(finetune_config: dict)#
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    Bases: torch.nn.Module, fairchem.core.models.base.HydraInterface

    -

    Base class for all neural network modules.

    -

    Your models should also subclass this class.

    -

    Modules can also contain other Modules, allowing to nest them in -a tree structure. You can assign the submodules as regular attributes:

    -
    import torch.nn as nn
-import torch.nn.functional as F
-
-class Model(nn.Module):
-    def __init__(self):
-        super().__init__()
-        self.conv1 = nn.Conv2d(1, 20, 5)
-        self.conv2 = nn.Conv2d(20, 20, 5)
-
-    def forward(self, x):
-        x = F.relu(self.conv1(x))
-        return F.relu(self.conv2(x))
-
    -
    -

    Submodules assigned in this way will be registered, and will have their -parameters converted too when you call to(), etc.

    -
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    Note

    -

    As per the example above, an __init__() call to the parent class -must be made before assignment on the child.

    -
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    Variables:
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    training (bool) – Boolean represents whether this module is in training or -evaluation mode.

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    -ft_config#
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    -hydra_model: fairchem.core.models.base.HydraInterface#
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  • core.models.utils
  • core.models.base
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  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/gemnet/index.html b/autoapi/core/models/gemnet/index.html index c0dfe14143..7822748223 100644 --- a/autoapi/core/models/gemnet/index.html +++ b/autoapi/core/models/gemnet/index.html @@ -62,7 +62,7 @@ - + @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -943,12 +943,12 @@

    Package Contents

    previous

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    core.models.escn.so3

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    core.models.escn.so3_exportable

     core.models.utils
  • core.models.base
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    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
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    • diff --git a/autoapi/core/models/gemnet/layers/atom_update_block/index.html b/autoapi/core/models/gemnet/layers/atom_update_block/index.html index da2253ec59..d2d74ae19c 100644 --- a/autoapi/core/models/gemnet/layers/atom_update_block/index.html +++ b/autoapi/core/models/gemnet/layers/atom_update_block/index.html @@ -335,7 +335,6 @@
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  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
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  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/gemnet/layers/base_layers/index.html b/autoapi/core/models/gemnet/layers/base_layers/index.html index 3cb4cd336a..bcf3ed8a76 100644 --- a/autoapi/core/models/gemnet/layers/base_layers/index.html +++ b/autoapi/core/models/gemnet/layers/base_layers/index.html @@ -335,7 +335,6 @@
  • core.models.utils
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    • -
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  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
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  • core.scripts.fit_normalizers
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    • diff --git a/autoapi/core/models/gemnet/layers/basis_utils/index.html b/autoapi/core/models/gemnet/layers/basis_utils/index.html index e776154876..9baf22c9b6 100644 --- a/autoapi/core/models/gemnet/layers/basis_utils/index.html +++ b/autoapi/core/models/gemnet/layers/basis_utils/index.html @@ -335,7 +335,6 @@
  • core.models.utils
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    • -
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  • core.scripts.hpo
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  • core.scripts.fit_normalizers
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    • diff --git a/autoapi/core/models/gemnet/layers/efficient/index.html b/autoapi/core/models/gemnet/layers/efficient/index.html index 223a309e6d..b4e87d6488 100644 --- a/autoapi/core/models/gemnet/layers/efficient/index.html +++ b/autoapi/core/models/gemnet/layers/efficient/index.html @@ -335,7 +335,6 @@
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  • core.scripts.hpo
  • core.scripts.download_data
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    • diff --git a/autoapi/core/models/gemnet/layers/embedding_block/index.html b/autoapi/core/models/gemnet/layers/embedding_block/index.html index ba19d79c23..033082ec2b 100644 --- a/autoapi/core/models/gemnet/layers/embedding_block/index.html +++ b/autoapi/core/models/gemnet/layers/embedding_block/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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  • core.scripts.download_large_files
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  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/gemnet/layers/index.html b/autoapi/core/models/gemnet/layers/index.html index ffa0d3281f..e898e6220d 100644 --- a/autoapi/core/models/gemnet/layers/index.html +++ b/autoapi/core/models/gemnet/layers/index.html @@ -335,7 +335,6 @@
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  • core.models.schnet
    • @@ -358,6 +357,7 @@
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    • diff --git a/autoapi/core/models/gemnet/layers/interaction_block/index.html b/autoapi/core/models/gemnet/layers/interaction_block/index.html index 42ef3fb5fa..619f28efda 100644 --- a/autoapi/core/models/gemnet/layers/interaction_block/index.html +++ b/autoapi/core/models/gemnet/layers/interaction_block/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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  • core.scripts.download_large_files
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  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/gemnet/layers/radial_basis/index.html b/autoapi/core/models/gemnet/layers/radial_basis/index.html index 9d0c651426..a889a1f2a1 100644 --- a/autoapi/core/models/gemnet/layers/radial_basis/index.html +++ b/autoapi/core/models/gemnet/layers/radial_basis/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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  • core.models.schnet
    • @@ -358,6 +357,7 @@
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  • core.scripts.download_large_files
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  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/gemnet/utils/index.html b/autoapi/core/models/gemnet/utils/index.html index a6ac79a427..92eb9ed54f 100644 --- a/autoapi/core/models/gemnet/utils/index.html +++ b/autoapi/core/models/gemnet/utils/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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    • diff --git a/autoapi/core/models/gemnet_gp/gemnet/index.html b/autoapi/core/models/gemnet_gp/gemnet/index.html index 8ce960c53a..d08102534b 100644 --- a/autoapi/core/models/gemnet_gp/gemnet/index.html +++ b/autoapi/core/models/gemnet_gp/gemnet/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/gemnet_gp/index.html b/autoapi/core/models/gemnet_gp/index.html index 9a79ca6e44..6a168f52fd 100644 --- a/autoapi/core/models/gemnet_gp/index.html +++ b/autoapi/core/models/gemnet_gp/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -358,6 +357,7 @@
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    • diff --git a/autoapi/core/models/gemnet_gp/layers/atom_update_block/index.html b/autoapi/core/models/gemnet_gp/layers/atom_update_block/index.html index 9180f8729a..66a3fde039 100644 --- a/autoapi/core/models/gemnet_gp/layers/atom_update_block/index.html +++ b/autoapi/core/models/gemnet_gp/layers/atom_update_block/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -358,6 +357,7 @@
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    • diff --git a/autoapi/core/models/gemnet_gp/layers/embedding_block/index.html b/autoapi/core/models/gemnet_gp/layers/embedding_block/index.html index 3efc25c941..860a9fbc47 100644 --- a/autoapi/core/models/gemnet_gp/layers/embedding_block/index.html +++ b/autoapi/core/models/gemnet_gp/layers/embedding_block/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/models/gemnet_gp/layers/index.html b/autoapi/core/models/gemnet_gp/layers/index.html index 4f925edad2..c2679532d7 100644 --- a/autoapi/core/models/gemnet_gp/layers/index.html +++ b/autoapi/core/models/gemnet_gp/layers/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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    • diff --git a/autoapi/core/models/gemnet_gp/layers/interaction_block/index.html b/autoapi/core/models/gemnet_gp/layers/interaction_block/index.html index 25e1f133bd..e4833664b0 100644 --- a/autoapi/core/models/gemnet_gp/layers/interaction_block/index.html +++ b/autoapi/core/models/gemnet_gp/layers/interaction_block/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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    • diff --git a/autoapi/core/models/gemnet_gp/layers/radial_basis/index.html b/autoapi/core/models/gemnet_gp/layers/radial_basis/index.html index cd2d3a12f5..d6d55e459e 100644 --- a/autoapi/core/models/gemnet_gp/layers/radial_basis/index.html +++ b/autoapi/core/models/gemnet_gp/layers/radial_basis/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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    • diff --git a/autoapi/core/models/gemnet_gp/layers/spherical_basis/index.html b/autoapi/core/models/gemnet_gp/layers/spherical_basis/index.html index 92b3560206..5ad14d4199 100644 --- a/autoapi/core/models/gemnet_gp/layers/spherical_basis/index.html +++ b/autoapi/core/models/gemnet_gp/layers/spherical_basis/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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    • diff --git a/autoapi/core/models/gemnet_gp/utils/index.html b/autoapi/core/models/gemnet_gp/utils/index.html index 18f7b429b6..7197fb75d1 100644 --- a/autoapi/core/models/gemnet_gp/utils/index.html +++ b/autoapi/core/models/gemnet_gp/utils/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -358,6 +357,7 @@
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    • diff --git a/autoapi/core/models/gemnet_oc/index.html b/autoapi/core/models/gemnet_oc/index.html index b231085d91..3789fe536c 100644 --- a/autoapi/core/models/gemnet_oc/index.html +++ b/autoapi/core/models/gemnet_oc/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -358,6 +357,7 @@
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    • diff --git a/autoapi/core/models/gemnet_oc/layers/atom_update_block/index.html b/autoapi/core/models/gemnet_oc/layers/atom_update_block/index.html index 36c8ac9684..45f399c0c6 100644 --- a/autoapi/core/models/gemnet_oc/layers/atom_update_block/index.html +++ b/autoapi/core/models/gemnet_oc/layers/atom_update_block/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -740,12 +740,12 @@

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     core.models.utils
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    • @@ -360,6 +359,7 @@
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  • core.scripts.gif_maker_parallelized
    • @@ -827,8 +827,7 @@

    Package Contents
    __repr__() → str#
    -

    Return repr(self).

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    • @@ -360,6 +359,7 @@
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    • @@ -914,8 +914,7 @@

    Module Contents
    __repr__() → str#
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    Return repr(self).

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    • @@ -358,6 +357,7 @@
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    • @@ -360,6 +359,7 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -358,6 +357,7 @@
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    • diff --git a/autoapi/core/models/scn/spherical_harmonics/index.html b/autoapi/core/models/scn/spherical_harmonics/index.html index 7c890ac3ba..24428d4820 100644 --- a/autoapi/core/models/scn/spherical_harmonics/index.html +++ b/autoapi/core/models/scn/spherical_harmonics/index.html @@ -335,7 +335,6 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -358,6 +357,7 @@
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    • @@ -358,6 +357,7 @@
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    • diff --git a/autoapi/core/models/utils/index.html b/autoapi/core/models/utils/index.html index 5ae899829b..48660b8cf6 100644 --- a/autoapi/core/models/utils/index.html +++ b/autoapi/core/models/utils/index.html @@ -335,7 +335,6 @@
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    • diff --git a/autoapi/core/modules/evaluator/index.html b/autoapi/core/modules/evaluator/index.html index 6185fa65ff..c9e1e8f1d4 100644 --- a/autoapi/core/modules/evaluator/index.html +++ b/autoapi/core/modules/evaluator/index.html @@ -335,7 +335,6 @@
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  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/modules/normalization/element_references/index.html b/autoapi/core/modules/normalization/element_references/index.html index 0137d00e9d..2ad5608d53 100644 --- a/autoapi/core/modules/normalization/element_references/index.html +++ b/autoapi/core/modules/normalization/element_references/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/modules/normalization/index.html b/autoapi/core/modules/normalization/index.html index 1c2d20ecbe..7700e783ec 100644 --- a/autoapi/core/modules/normalization/index.html +++ b/autoapi/core/modules/normalization/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/modules/normalization/normalizer/index.html b/autoapi/core/modules/normalization/normalizer/index.html index b9d5802fac..be5d2fc572 100644 --- a/autoapi/core/modules/normalization/normalizer/index.html +++ b/autoapi/core/modules/normalization/normalizer/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/modules/scaling/compat/index.html b/autoapi/core/modules/scaling/compat/index.html index 6d2d9c60c2..5e6e1a4d3a 100644 --- a/autoapi/core/modules/scaling/compat/index.html +++ b/autoapi/core/modules/scaling/compat/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • diff --git a/autoapi/core/modules/scaling/fit/index.html b/autoapi/core/modules/scaling/fit/index.html index 0449fbb174..32e68362f4 100644 --- a/autoapi/core/modules/scaling/fit/index.html +++ b/autoapi/core/modules/scaling/fit/index.html @@ -335,7 +335,6 @@
  • core.models.utils
  • core.models.base
  • core.models.dimenet_plus_plus
    • -
  • core.models.finetune_hydra
  • core.models.model_registry
  • core.models.schnet
    • @@ -358,6 +357,7 @@
  • core.scripts.hpo
  • core.scripts.download_data
  • core.scripts.download_large_files
    • +
  • core.scripts.eqv2_to_hydra_eqv2
  • core.scripts.fit_normalizers
  • core.scripts.fit_references
  • core.scripts.gif_maker_parallelized
    • @@ -625,11 +625,13 @@

    Contents