mirror of
https://github.com/OpenFreeEnergy/openfe.git
synced 2026-06-04 14:14:22 +08:00
34 lines
615 B
YAML
34 lines
615 B
YAML
name: openfe
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channels:
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- jaimergp/label/unsupported-cudatoolkit-shim
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- conda-forge
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dependencies:
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- numpy<1.24
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- networkx
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- rdkit
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- pip
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- pytest
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- pytest-xdist
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- pytest-cov
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- pydantic
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- coverage
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- openff-toolkit>=0.12.0
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- openff-units
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- click
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- typing-extensions
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- lomap2>=2.1.0
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- openmmtools
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- openmmforcefields>=0.11.2
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- perses
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- py3dmol
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- plugcli
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- libnetcdf<4.9
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# docs
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- myst-parser
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- sphinx-click
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# - gufe==0.5
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- pip:
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- git+https://github.com/OpenFreeEnergy/gufe@main
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- git+https://github.com/mikemhenry/openff-models.git@support_nested_models
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