choderalab/yank

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NameLines of codeMaintainabilityTest coverage
.gitattributes
.github/workflows/CI.yaml
.gitignore
Dockerfile
LICENSE
README.md
Yank/__init__.py19
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0 mins
Yank/analyze.py934
F
4 days
Yank/cli.py39
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0 mins
Yank/commands/__init__.py11
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0 mins
Yank/commands/analyze.py233
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2 hrs
Yank/commands/cite.py18
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0 mins
Yank/commands/cleanup.py23
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0 mins
Yank/commands/help.py27
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0 mins
Yank/commands/platforms.py17
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0 mins
Yank/commands/script.py106
B
6 hrs
Yank/commands/selftest.py139
B
6 hrs
Yank/commands/status.py79
A
3 hrs
Yank/experiment.py2,390
F
1 wk
Yank/pipeline.py1,832
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1 wk
Yank/reports/YANK_Health_Report_Example.ipynb
Yank/reports/YANK_Health_Report_Template.ipynb
Yank/reports/__init__.py8
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0 mins
Yank/reports/notebook.py541
D
2 days
Yank/restraints.py1,924
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6 days
Yank/schema/__init__.py9
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0 mins
Yank/schema/validator.py440
D
1 day
Yank/utils.py1,331
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6 days
Yank/yank.py1,051
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5 days
devtools/README.md
devtools/conda-envs/test_env.yaml
devtools/conda-recipe/README.md
devtools/conda-recipe/build.sh
devtools/conda-recipe/meta.yaml
devtools/travis-ci/build_docs.sh
devtools/travis-ci/install.sh
devtools/travis-ci/oe_license.txt.enc
devtools/travis-ci/set_doc_version.py16
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0 mins
devtools/travis-ci/update_versions_json.py20
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docs/Makefile
docs/_static/custom.css
docs/_static/toggle_sections.js28
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0 mins
docs/_static/yank.jpg
docs/_static/yank.png
docs/_static/yankIcon.png
docs/_templates/layout.html
docs/_templates/page.html
docs/acknowledgments.rst
docs/algorithms.rst
docs/analysis.rst