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80cbc22f0c
* Let's use python 3.12 on the docker image * try installing the rdkit version I want to test * free up diskspace * include source * Apply suggestion from @atravitz * fix indent --------- Co-authored-by: Alyssa Travitz <31974495+atravitz@users.noreply.github.com>
16 lines
239 B
YAML
16 lines
239 B
YAML
name: openfe_env
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channels:
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- conda-forge
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dependencies:
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# Issues with 11.8 on lilac
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- cudatoolkit==11.7
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- jupyterlab
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- notebook
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- openfe
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- pip
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- py3dmol
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- pytest
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- pytest-xdist
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- python==3.12.*
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- rdkit==2025.09.1
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