Add ase_interface with support for optimization and md #176
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,55 @@ | ||
| # ========================================================= | ||
| # Base dataset parameters (shared by train/val/test) | ||
| # ========================================================= | ||
| dataset_base_params: &dataset_base_params | ||
| build_structure_cfg: | ||
| format: cif_str | ||
| primitive: True | ||
| niggli: True | ||
| canocial: False | ||
| num_cpus: 10 | ||
| transforms: | ||
| - __class_name__: LatticePolarDecomposition | ||
| __init_params__: {} | ||
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| # ========================================================= | ||
| # Sampler configuration (reusable aliases) | ||
| # ========================================================= | ||
| train_sampler: &train_sampler | ||
| __class_name__: BatchSampler | ||
| __init_params__: | ||
| shuffle: True | ||
| drop_last: False | ||
| batch_size: 64 # 16 for 4 GPUs, total batch size = 16 * 4 = 64 | ||
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| val_sampler: &val_sampler | ||
| __class_name__: BatchSampler | ||
| __init_params__: | ||
| shuffle: False | ||
| drop_last: False | ||
| batch_size: 32 | ||
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| # ========================================================= | ||
| # Train / Validation / Test dataset configuration | ||
| # ========================================================= | ||
| train: | ||
| dataset: | ||
| __class_name__: AlexMP20MatterGenDataset | ||
| __init_params__: | ||
| <<: *dataset_base_params | ||
| path: "${Run.data_dir}/alex_mp_20/train.csv" | ||
| cache_path: "${Run.data_dir}/alex_mp_20_chemical_system_cache/train" | ||
| loader: | ||
| num_workers: 0 | ||
| use_shared_memory: False | ||
| sampler: *train_sampler | ||
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| val: | ||
| dataset: | ||
| __class_name__: AlexMP20MatterGenDataset | ||
| __init_params__: | ||
| <<: *dataset_base_params | ||
| path: "${Run.data_dir}/alex_mp_20/val.csv" | ||
| cache_path: "${Run.data_dir}/alex_mp_20_chemical_system_cache/val" | ||
| sampler: *val_sampler |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,71 @@ | ||
| # ========================================================= | ||
| # Base dataset parameters (shared by train/val/test) | ||
| # ========================================================= | ||
| dataset_base_params: &dataset_base_params | ||
| energy_key: ${Experiment.energy_key} | ||
| force_key: ${Experiment.force_key} | ||
| stress_key: ${Experiment.stress_key} | ||
| build_structure_cfg: | ||
| format: ase_atoms | ||
| primitive: False | ||
| niggli: False | ||
| num_cpus: 10 | ||
| build_graph_cfg: ${Graph_converter} | ||
| filter_unvalid: False | ||
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| # ========================================================= | ||
| # Sampler configuration (reusable aliases) | ||
| # ========================================================= | ||
| train_sampler: &train_sampler | ||
| __class_name__: BatchSampler | ||
| __init_params__: | ||
| shuffle: True | ||
| drop_last: True | ||
| batch_size: 2 # 16 for 4 GPUs, total batch size = 16 * 4 = 64 | ||
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| val_sampler: &val_sampler | ||
| __class_name__: BatchSampler | ||
| __init_params__: | ||
| shuffle: False | ||
| drop_last: False | ||
| batch_size: 16 | ||
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| test_sampler: &test_sampler | ||
| __class_name__: BatchSampler | ||
| __init_params__: | ||
| shuffle: False | ||
| drop_last: False | ||
| batch_size: 16 | ||
|
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| # ========================================================= | ||
| # Train / Validation / Test dataset configuration | ||
| # ========================================================= | ||
| train: | ||
| dataset: | ||
| __class_name__: HighLevelWaterDataset | ||
| __init_params__: | ||
| <<: *dataset_base_params | ||
| path: "${Run.data_dir}/high_level_water/high_level_water.xyz" | ||
| num_workers: 0 | ||
| use_shared_memory: False | ||
| sampler: *train_sampler | ||
|
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| val: | ||
| dataset: | ||
| __class_name__: HighLevelWaterDataset | ||
| __init_params__: | ||
| <<: *dataset_base_params | ||
| path: "${Run.data_dir}/high_level_water/high_level_water.xyz" | ||
| num_workers: 0 | ||
| use_shared_memory: False | ||
| sampler: *val_sampler | ||
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| test: | ||
| dataset: | ||
| __class_name__: HighLevelWaterDataset | ||
| __init_params__: | ||
| <<: *dataset_base_params | ||
| path: "${Run.data_dir}/high_level_water/high_level_water.xyz" | ||
| num_workers: 0 | ||
| use_shared_memory: False | ||
| sampler: *test_sampler |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,48 @@ | ||
| # ========================================================= | ||
| # Dataset configuration | ||
| # ========================================================= | ||
| dataset: | ||
| __class_name__: JarvisDataset | ||
| __init_params__: | ||
| path: "${Run.data_dir}/jarvis" | ||
| jarvis_data_name: ${Experiment.jarvis_data_name} | ||
| property_names: ${Global.label_names} | ||
| build_structure_cfg: | ||
| format: jarvis | ||
| num_cpus: 10 | ||
| build_graph_cfg: ${Graph_converter} | ||
| cache_path: "${Run.data_dir}/jarvis" | ||
| num_workers: 4 | ||
| use_shared_memory: False | ||
|
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| # ========================================================= | ||
| # Dataset splitting ratios | ||
| # ========================================================= | ||
| split_dataset_ratio: | ||
| train: 0.8 | ||
| val: 0.1 | ||
| test: 0.1 | ||
|
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| # ========================================================= | ||
| # Data samplers for batching | ||
| # ========================================================= | ||
| train_sampler: | ||
| __class_name__: BatchSampler | ||
| __init_params__: | ||
| shuffle: True | ||
| drop_last: False | ||
| batch_size: 128 | ||
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| val_sampler: | ||
| __class_name__: BatchSampler | ||
| __init_params__: | ||
| shuffle: False | ||
| drop_last: False | ||
| batch_size: 128 | ||
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| test_sampler: | ||
| __class_name__: BatchSampler | ||
| __init_params__: | ||
| shuffle: False | ||
| drop_last: False | ||
| batch_size: 128 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,61 @@ | ||
| # ========================================================= | ||
| # Base dataset parameters (shared by train/val/test) | ||
| # ========================================================= | ||
| dataset_base_params: &dataset_base_params | ||
| build_structure_cfg: | ||
| format: cif_str | ||
| num_cpus: 10 | ||
|
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||
| # ========================================================= | ||
| # Sampler configuration (reusable aliases) | ||
| # ========================================================= | ||
| train_sampler: &train_sampler | ||
| __class_name__: BatchSampler | ||
| __init_params__: | ||
| shuffle: True | ||
| drop_last: False | ||
| batch_size: 256 # 16 for 4 GPUs, total batch size = 16 * 4 = 64 | ||
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| val_sampler: &val_sampler | ||
| __class_name__: BatchSampler | ||
| __init_params__: | ||
| shuffle: False | ||
| drop_last: False | ||
| batch_size: 128 | ||
|
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| test_sampler: &test_sampler | ||
| __class_name__: DistributedBatchSampler | ||
| __init_params__: | ||
| shuffle: False | ||
| drop_last: False | ||
| batch_size: 128 | ||
|
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| # ========================================================= | ||
| # Train / Validation / Test dataset configuration | ||
| # ========================================================= | ||
| train: | ||
| dataset: | ||
| __class_name__: MP20Dataset | ||
| __init_params__: | ||
| <<: *dataset_base_params | ||
| path: "${Run.data_dir}/mp_20/train.csv" | ||
| loader: | ||
| num_workers: 0 | ||
| use_shared_memory: False | ||
| sampler: *train_sampler | ||
|
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| val: | ||
| dataset: | ||
| __class_name__: MP20Dataset | ||
| __init_params__: | ||
| <<: *dataset_base_params | ||
| path: "${Run.data_dir}/mp_20/val.csv" | ||
| sampler: *val_sampler | ||
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| test: | ||
| dataset: | ||
| __class_name__: MP20Dataset | ||
| __init_params__: | ||
| <<: *dataset_base_params | ||
| path: "${Run.data_dir}/mp_20/test.csv" | ||
| sampler: *test_sampler |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,65 @@ | ||
| # ========================================================= | ||
| # Base dataset parameters (shared by train/val/test) | ||
| # ========================================================= | ||
| dataset_base_params: &dataset_base_params | ||
| property_names: ${Global.label_names} | ||
| build_structure_cfg: | ||
| format: cif_str | ||
| num_cpus: 10 | ||
| build_graph_cfg: ${Graph_converter} | ||
|
|
||
| # ========================================================= | ||
| # Sampler configuration (reusable aliases) | ||
| # ========================================================= | ||
| train_sampler: &train_sampler | ||
| __class_name__: BatchSampler | ||
| __init_params__: | ||
| shuffle: True | ||
| drop_last: False | ||
| batch_size: 16 # 16 for 4 GPUs, total batch size = 16 * 4 = 64 | ||
|
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| val_sampler: &val_sampler | ||
| __class_name__: BatchSampler | ||
| __init_params__: | ||
| shuffle: False | ||
| drop_last: False | ||
| batch_size: 32 | ||
|
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| test_sampler: &test_sampler | ||
| __class_name__: BatchSampler | ||
| __init_params__: | ||
| shuffle: False | ||
| drop_last: False | ||
| batch_size: 64 | ||
|
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| # ========================================================= | ||
| # Train / Validation / Test dataset configuration | ||
| # ========================================================= | ||
| train: | ||
| dataset: | ||
| __class_name__: MP2018Dataset | ||
| __init_params__: | ||
| <<: *dataset_base_params | ||
| path: "${Run.data_dir}/mp2018_train_60k/mp.2018.6.1_train.json" | ||
| cache_path: "${Run.data_dir}/mp2018_train_60k/mp.2018.6.1_train" | ||
| num_workers: 4 | ||
| use_shared_memory: False | ||
| sampler: *train_sampler | ||
|
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| val: | ||
| dataset: | ||
| __class_name__: MP2018Dataset | ||
| __init_params__: | ||
| <<: *dataset_base_params | ||
| path: "${Run.data_dir}/mp2018_train_60k/mp.2018.6.1_val.json" | ||
| cache_path: "${Run.data_dir}/mp2018_train_60k/mp.2018.6.1_val" | ||
| sampler: *val_sampler | ||
|
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| test: | ||
| dataset: | ||
| __class_name__: MP2018Dataset | ||
| __init_params__: | ||
| <<: *dataset_base_params | ||
| path: "${Run.data_dir}/mp2018_train_60k/mp.2018.6.1_test.json" | ||
| cache_path: "${Run.data_dir}/mp2018_train_60k/mp.2018.6.1_test" | ||
| sampler: *test_sampler |
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这里请还原