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Up to standards ✅🟢 Issues
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| Metric | Results |
|---|---|
| Complexity | 0 |
| Duplication | 5 |
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Additional details and impacted files@@ Coverage Diff @@
## main #77 +/- ##
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- Coverage 88.70% 88.63% -0.07%
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Files 8 8
Lines 841 845 +4
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+ Hits 746 749 +3
- Misses 95 96 +1 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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This pull request adds support for the
transPathgroup to thericTSsection in the Sphinx input parser. ThetransPathgroup allows users to specify an initial guess for the atomic displacement pattern along the transition direction, which is important for transition state searches. The changes include updates to both the Python parser logic and the YAML schema.New feature:
transPathsupport inricTS:transPathparameter to the_sphinx__main__ricTSfunction, updated its docstring, and ensured it is passed to the underlying value filler. (sphinx_parser/input.py) [1] [2] [3]_sphinx__main__ricTS__transPathhelper function to handle thetransPathgroup, including its arguments (dir_,atomId,atomIds) and documentation. (sphinx_parser/input.py)Schema update:
transPathgroup to thesphinx.main.ricTSsection in the YAML schema, with fields foratomId,atomIds, anddir, along with descriptions and data types. (sphinx_parser/src/input_data.yml)