Protein mutation protocol #132
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* Neutral protein mutation convergence test * Charge changing protein mutation convergence test * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Using GUFE's JSON decoder * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Using forward-reverse utility function in all tests * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
* Custom exceptions for unsupported operations * Failure test for unsupported PRO transformation * Double charge expected fail test
Added protein mutation support for setup unit as well as testing and tutorial. All within the same nonequilibrium cycling protocol.
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
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Just wanted to say that most of the changes here are pre-approved from #106 . They are squashed in a single commit so it should be fairly easy to tell which changes are unique to this PR. |
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #132 +/- ##
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+ Coverage 86.86% 87.30% +0.44%
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Files 11 14 +3
Lines 1439 1552 +113
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+ Hits 1250 1355 +105
- Misses 189 197 +8 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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IAlibay
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Dec 20, 2025
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IAlibay
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IAlibay
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Only had a very brief look, but this seems good!
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Dec 23, 2025
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These changes would provide the protein mutation capabilities to the current NonEquilibriumCycling protocol. This is thought as a feature branch, that way other changes would be merged into
protein-mutation-protocolfirst before this one gets merged intomain.