mirror of
https://github.com/OpenFreeEnergy/openfe.git
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db379890b2
* Updated CHANGELOG for 1.11.0 * add PR links * update release prep template * fix code formatting * Updated CHANGELOG for 1.11.0 * update example notebook tag * update comment in env
60 lines
2.0 KiB
YAML
60 lines
2.0 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
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- openfe-analysis>=0.4.0 # min pin https://github.com/OpenFreeEnergy/openfe/issues/1834#issuecomment-3920079481, no max to check issues with new versions
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- openff-interchange-base >=0.5.0,!= 0.5.1 # https://github.com/openforcefield/openff-interchange/issues/1450 and https://github.com/OpenFreeEnergy/openfe/pull/1901
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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 ~=8.4.0 # omit 8.3.0 and 8.3.1 due to https://github.com/openmm/openmm/pull/5069
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- openmmforcefields >=0.15.1 # min needed for https://github.com/openmm/openmmforcefields/pull/414
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- openmmtools >=0.26 # fix to support membrane barostat: https://github.com/choderalab/openmmtools/pull/798
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- packaging
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- pandas
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- parmed >=4.3.1 # fix to support numpy >=2.3: https://github.com/ParmEd/ParmEd/pull/1387
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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 >= 1.9.0 # min needed for https://github.com/fatiando/pooch/issues/502
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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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- run_constrained:
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# drop this pin when handled upstream in espaloma-feedstock
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- smirnoff99frosst>=1.1.0.1 #https://github.com/openforcefield/smirnoff99Frosst/issues/109
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