Create env_linux.yaml

updated linux installation (tested on Notre Dame cluster and Ubuntu 24.04)
Savoie-Research-Group · Dec 12, 2024 · fd16938 · fd16938
1 parent 2f6c2d1
commit fd16938
Showing 1 changed file with 19 additions and 0 deletions.
diff --git a/env_linux.yaml b/env_linux.yaml
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+```
+name: classy-yarp
+channels:
+ - defaults
+ - conda-forge
+dependencies:
+ - defaults::python=3.9
+ - defaults::pandas
+ - defaults::xgboost
+ - defaults::pip
+ - conda-forge::xtb
+ - conda-forge::openbabel
+ - conda-forge::crest
+ - conda-forge::ase
+ - pip:
+   - pysisyphus
+   - rdkit
+   - scikit-learn==1.3.2
+```