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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
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+ Coverage 88.16% 89.19% +1.03%
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- Hits 298 289 -9
+ Misses 40 35 -5 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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All these don't seem to be used anywhere, why add them?
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Are these here because they are needed or because openfe has them?
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Are these actually generated files? If not, to avoid confusion, I would say just add the rst files as-is under the api folder alongside the index.
If they are auto-generated, then it's not immediately clear to me that they should be commited.
| # | ||
| html_theme = "ofe_sphinx_theme" | ||
| html_theme_options = { | ||
| "logo": {"text": "OpenFE docs"}, |
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| "logo": {"text": "OpenFE docs"}, | |
| "logo": {"text": "openfe-analysis docs"}, |
| sass_src_dir = "_sass" | ||
| sass_out_dir = "_static/css" | ||
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| # Clone or update ExampleNotebooks |
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| The **OpenFE Analysis** toolkit provides a free and open-source framework for analyzing alchemical free energy calculations. | ||
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| .. grid:: 1 2 2 4 |
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Do you plan on populating the full grid? Otherwise I would not go for this and just have an API title entry.
The openfe layout is a bit much for most sub-projects. Maybe see how Kartograf or gufe are set up?
| If only a ligand: | ||
| If only a ligand is present: | ||
| - prevents the ligand from jumping between periodic images | ||
| - Aligns the ligand to minimize its RMSD |
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make capitalization consistent in these bullet points?
| [](https://openfree.energy/) | ||
| [](https://github.com/OpenFreeEnergy/openfe_analysis/actions/workflows/ci.yaml) | ||
| [](https://codecov.io/gh/OpenFreeEnergy/openfe_analysis) | ||
| [](https://docs.openfree.energy/en/stable/?badge=stable) |
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