deploy: 341a16b

_downloads/819e10305ddd6839cd7da05935b17060/mass-inference.txt

@@ -1,17 +1,17 @@
-2024-04-15 17:18:22 (INFO): Project root: /home/runner/work/ocp/ocp
+2024-04-15 21:17:17 (INFO): Project root: /home/runner/work/ocp/ocp
 /opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/torch/cuda/amp/grad_scaler.py:126: UserWarning: torch.cuda.amp.GradScaler is enabled, but CUDA is not available.  Disabling.
   warnings.warn(
-2024-04-15 17:18:24 (WARNING): Detected old config, converting to new format. Consider updating to avoid potential incompatibilities.
-2024-04-15 17:18:24 (INFO): amp: true
+2024-04-15 21:17:19 (WARNING): Detected old config, converting to new format. Consider updating to avoid potential incompatibilities.
+2024-04-15 21:17:19 (INFO): amp: true
 cmd:
-  checkpoint_dir: ./checkpoints/2024-04-15-17-18-56
-  commit: d5c3826
+  checkpoint_dir: ./checkpoints/2024-04-15-21-17-52
+  commit: 341a16b
   identifier: ''
-  logs_dir: ./logs/tensorboard/2024-04-15-17-18-56
+  logs_dir: ./logs/tensorboard/2024-04-15-21-17-52
   print_every: 10
-  results_dir: ./results/2024-04-15-17-18-56
+  results_dir: ./results/2024-04-15-21-17-52
   seed: 0
-  timestamp_id: 2024-04-15-17-18-56
+  timestamp_id: 2024-04-15-21-17-52
 dataset:
   a2g_args:
     r_energy: false
@@ -122,7 +122,7 @@ test_dataset:
 trainer: ocp
 val_dataset: null
 
-2024-04-15 17:18:24 (INFO): Loading dataset: ase_db
+2024-04-15 21:17:19 (INFO): Loading dataset: ase_db
 Traceback (most recent call last):
   File "/home/runner/work/ocp/ocp/main.py", line 89, in <module>
     Runner()(config)

_sources/core/fine-tuning/fine-tuning-oxides.md

@@ -209,7 +209,7 @@ yml = generate_yml_config(checkpoint_path, 'config.yml',
                    update={'gpus': 1,
                            'task.dataset': 'ase_db',
                            'optim.eval_every': 1,
-                           'optim.max_epochs': 50,
+                           'optim.max_epochs': 10,
                            'optim.batch_size': 4,
                             'logger':'tensorboard', # don't use wandb!
                            # Train data

_sources/core/inference.md

@@ -23,7 +23,7 @@ Boes, J. R., Groenenboom, M. C., Keith, J. A., & Kitchin, J. R. (2016). Neural n
 You can retrieve the dataset below. In this notebook we learn how to do "mass inference" without an ASE calculator. You do this by creating a config.yml file, and running the `main.py` command line utility.
 
 ```{code-cell} ipython3
-! [ ! -f data.db ]  && wget https://figshare.com/ndownloader/files/11948267 -O data.db 
+! wget https://figshare.com/ndownloader/files/11948267 -O data.db 
 ```
 
 
@@ -53,7 +53,6 @@ You have to choose a checkpoint to start with. The newer checkpoints may require
 ```{code-cell} ipython3
 from ocpmodels.models.model_registry import available_pretrained_models
 print(available_pretrained_models)
-
 ```
 
 ```{code-cell} ipython3
@@ -67,7 +66,6 @@ checkpoint_path
 We have to update our configuration yml file with the dataset. It is necessary to specify the train and test set for some reason. 
 
 ```{code-cell} ipython3
-
 from ocpmodels.common.tutorial_utils import generate_yml_config
 yml = generate_yml_config(checkpoint_path, 'config.yml',
                    delete=['cmd', 'logger', 'task', 'model_attributes',

_sources/tutorials/advanced/fine-tuning-in-python.md

@@ -81,7 +81,7 @@ yml = generate_yml_config(checkpoint_path, 'config.yml',
                    update={'gpus': 1,
                            'task.dataset': 'ase_db',
                            'optim.eval_every': 1,
-                           'optim.max_epochs': 5,
+                           'optim.max_epochs': 10,
                            'optim.batch_size': 4,
                            'logger': 'tensorboard', # don't use wandb unless you already are logged in 
                            # Train data

core/fine-tuning/fine-tuning-oxides.html

@@ -769,7 +769,7 @@ <h1>Fine tuning a model<a class="headerlink" href="#fine-tuning-a-model" title="
   warnings.warn(
 </pre></div>
 </div>
-<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Elapsed time 68.6 seconds.
+<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Elapsed time 67.7 seconds.
 </pre></div>
 </div>
 <img alt="../../_images/92bd7f94dd548c8cfc2744eb5890cd23fada1ff98e8dc907657e2eb109af0402.png" src="../../_images/92bd7f94dd548c8cfc2744eb5890cd23fada1ff98e8dc907657e2eb109af0402.png" />
@@ -921,7 +921,7 @@ <h2>Setting up the configuration yaml file<a class="headerlink" href="#setting-u
                    <span class="n">update</span><span class="o">=</span><span class="p">{</span><span class="s1">&#39;gpus&#39;</span><span class="p">:</span> <span class="mi">1</span><span class="p">,</span>
                            <span class="s1">&#39;task.dataset&#39;</span><span class="p">:</span> <span class="s1">&#39;ase_db&#39;</span><span class="p">,</span>
                            <span class="s1">&#39;optim.eval_every&#39;</span><span class="p">:</span> <span class="mi">1</span><span class="p">,</span>
-                           <span class="s1">&#39;optim.max_epochs&#39;</span><span class="p">:</span> <span class="mi">50</span><span class="p">,</span>
+                           <span class="s1">&#39;optim.max_epochs&#39;</span><span class="p">:</span> <span class="mi">10</span><span class="p">,</span>
                            <span class="s1">&#39;optim.batch_size&#39;</span><span class="p">:</span> <span class="mi">4</span><span class="p">,</span>
                             <span class="s1">&#39;logger&#39;</span><span class="p">:</span><span class="s1">&#39;tensorboard&#39;</span><span class="p">,</span> <span class="c1"># don&#39;t use wandb!</span>
                            <span class="c1"># Train data</span>
@@ -1075,7 +1075,7 @@ <h2>Setting up the configuration yaml file<a class="headerlink" href="#setting-u
   load_balancing: atoms
   loss_energy: mae
   lr_initial: 0.0005
-  max_epochs: 50
+  max_epochs: 10
   mode: min
   num_workers: 2
   optimizer: AdamW

core/gotchas.html

@@ -929,7 +929,7 @@ <h1>I get wildly different energies from the different models<a class="headerlin
   warnings.warn(
 </pre></div>
 </div>
-<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>1.6805717945098877
+<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>1.6857712268829346
 </pre></div>
 </div>
 </div>
@@ -1433,7 +1433,7 @@ <h1>To tag or not?<a class="headerlink" href="#to-tag-or-not" title="Link to thi
   warnings.warn(
 </pre></div>
 </div>
-<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>-0.4297374486923218
+<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>-0.42973706126213074
 </pre></div>
 </div>
 </div>
@@ -1483,17 +1483,17 @@ <h1>Stochastic simulation results<a class="headerlink" href="#stochastic-simulat
   warnings.warn(
 </pre></div>
 </div>
-<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>1.2139867544174194 1.6526724649070138e-06
-1.213986873626709
-1.2139854431152344
-1.2139849662780762
+<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>1.2139865159988403 1.6765759937047162e-06
+1.2139840126037598
+1.2139897346496582
 1.213986873626709
-1.213989019393921
 1.2139887809753418
+1.213986873626709
+1.2139856815338135
+1.2139849662780762
+1.2139854431152344
+1.2139873504638672
 1.2139854431152344
-1.2139885425567627
-1.2139840126037598
-1.2139875888824463
 </pre></div>
 </div>
 </div>
@@ -1536,7 +1536,7 @@ <h1>The forces don’t sum to zero<a class="headerlink" href="#the-forces-don-t-
   warnings.warn(
 </pre></div>
 </div>
-<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>array([ 0.00848247,  0.01409575, -0.05882883], dtype=float32)
+<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>array([ 0.00847937,  0.01409653, -0.05882907], dtype=float32)
 </pre></div>
 </div>
 </div>
@@ -1549,7 +1549,7 @@ <h1>The forces don’t sum to zero<a class="headerlink" href="#the-forces-don-t-
 </div>
 </div>
 <div class="cell_output docutils container">
-<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>array([1.10827386e-07, 4.62168828e-08, 2.38418579e-07], dtype=float32)
+<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>array([ 7.7532604e-08, -7.8813173e-08,  0.0000000e+00], dtype=float32)
 </pre></div>
 </div>
 </div>