Create ml_environment.yaml

globus-labs · Oct 4, 2023 · f7d5fa5 · f7d5fa5
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Showing 1 changed file with 29 additions and 0 deletions.
diff --git a/envs/ml_environment.yaml b/envs/ml_environment.yaml
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+# Environment that does not use a GPU
+#  Installs packages needed for all features
+name: mofa
+channels:
+  - defaults
+  - conda-forge
+  - pytorch
+dependencies:
+  - python==3.10.*
+
+  # Standard data analysis tools
+  - pandas==1.*
+  - scipy==1.10.*
+  - jupyterlab
+  - matplotlib
+  - pytest
+
+  # Tools to work with molecular data
+  - openbabel==3.1.*
+  - rdkit==2023.03.2
+
+  # Use Conda PyTorch to avoid OpenMP disagreement with other libraries
+  - pytorch==1.13.*
+  - cpuonly
+
+  - pip
+  - pip:
+    # Need torch for BOTorch
+    - -e ..[test]