Merge pull request #6 from chrisiacovella/curation

Curation of QM9 dataset
choderalab · Sep 5, 2023 · 202c372 · 202c372
2 parents 815c69c + 3fa1600
commit 202c372
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diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -19,6 +19,8 @@ dependencies:
   - lightning
   - tensorboard
   - torchvision
+  - openff-units
+  - pint
   - ase
 
     # Testing

diff --git a/modelforge/curation/__init__.py b/modelforge/curation/__init__.py
@@ -0,0 +1 @@
+"""modelforge dataset curation."""
diff --git a/modelforge/curation/ani_curation.py b/modelforge/curation/ani_curation.py