diff --git a/envs/ml_environment.yaml b/envs/ml_environment.yaml new file mode 100644 index 00000000..95114d54 --- /dev/null +++ b/envs/ml_environment.yaml @@ -0,0 +1,29 @@ +# 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]