mirror of
https://github.com/OpenFreeEnergy/openfe.git
synced 2026-06-04 14:14:22 +08:00
56 lines
1.4 KiB
YAML
56 lines
1.4 KiB
YAML
name: openfe_env
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channels:
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- conda-forge
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dependencies:
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- cinnabar ~=0.5.0
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- click >=8.2.0
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- coverage
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- dask>=2025 # temporary fix for https://github.com/openforcefield/openff-units/issues/140
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- duecredit<0.10
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- kartograf>=1.2.0
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- konnektor~=0.2.0
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- lomap2>=3.2.1
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- networkx
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- numpy<2.3
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- openfe-analysis>=0.3.1
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- openff-interchange-base
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- openff-nagl-base >=0.3.3
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- openff-nagl-models>=0.1.2
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- openff-toolkit-base >=0.16.2
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- openff-units==0.3.1 # https://github.com/OpenFreeEnergy/openfe/pull/1374
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- openmm ~=8.2.0 # omit 8.3.0 and 8.3.1 due to https://github.com/openmm/openmm/pull/5069, unpin once we've qualified 8.3.2
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- openmmforcefields >=0.15.0 # min needed for https://github.com/OpenFreeEnergy/openfe/pull/1695
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- openmmtools >=0.25.0
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- packaging
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- pandas
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- perses>=0.10.3
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- plugcli
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- pint>=0.24.0
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- pip
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- pooch
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- py3dmol
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- pydantic >= 2.0.0, <2.12.0 # https://github.com/openforcefield/openff-interchange/issues/1346
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- pygraphviz
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- pytest
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- pytest-xdist
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- pytest-cov
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- pytest-regressions
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- pytest-rerunfailures
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- pyyaml
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- rdkit
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- rich
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- tqdm
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- typing-extensions
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- zstandard
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# Issue #443
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- pymbar>4.0
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# docs
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- autodoc-pydantic>=2.0
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- pydata-sphinx-theme
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- sphinx-click
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- sphinx-toolbox
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# Control blas/openmp threads
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- threadpoolctl
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- pip:
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- git+https://github.com/OpenFreeEnergy/gufe@main
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