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try installing pyscf through conda (only for linux-based envs)
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environment.yml

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@@ -2,6 +2,7 @@ name: qstack-min
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channels:
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- conda-forge
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- defaults
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- pyscf
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dependencies:
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- python=3.11.11
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- pip=24.3.1
@@ -14,11 +15,11 @@ dependencies:
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- py=1.11.0
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- scikit-learn=1.5.0
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- toml=0.10.2
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- pyscf=2.2.0
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- pip:
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- git+https://github.com/lcmd-epfl/cell2mol.git
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- qstack/qstack-qml
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- metatensor-core==0.1.8
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- pyscf==2.2.0
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- pytest==6.2.5
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- scipy==1.10.0
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