mirror of
https://github.com/OpenFreeEnergy/openfe.git
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1bbe2d9299
* add pandas construction * replicate current behavior, but with pandas * removing csv writer * fixing type check * replicating original behavior
55 lines
1009 B
YAML
55 lines
1009 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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- cinnabar ~=0.4.0
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- click
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- coverage
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- duecredit<0.10
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- kartograf>=1.0.0
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- lomap2>=3.2.1
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- networkx
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- numpy<2.0.0
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- openfe-analysis>=0.3.1
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- openff-interchange
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- openff-models>=0.0.5
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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>=0.16.2
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- openff-units==0.2.0
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- openmm >=8.0.0,!=8.1.0,<8.2.0
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- openmmforcefields
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- openmmtools >=0.24.1
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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<0.22
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- pip
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- pooch
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- py3dmol
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- pydantic >=1.10.17
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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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- pydantic >=1.10.17
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- pyyaml
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- rdkit
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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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