Update our Jupyter Notebooks#884
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Pull request overview
This PR updates several ARC utility Jupyter notebooks to reflect recent internal API/module changes (notably parser and xyz-perception utilities) and strips execution metadata/outputs to keep notebooks clean in version control.
Changes:
- Update notebook imports to current module paths (e.g.,
arc.parser.parser.parse_1d_scan_energies). - Replace removed/obsolete xyz parsing helpers with
arc.species.perceive.perceive_molecule_from_xyz. - Clear cell outputs and reset
execution_counttonullacross updated notebooks.
Reviewed changes
Copilot reviewed 5 out of 5 changed files in this pull request and generated 2 comments.
Show a summary per file
| File | Description |
|---|---|
| ipython/Tools/Visualize 1D Torsion scan.ipynb | Updates parser import path and strips cell outputs/execution counts. |
| ipython/Tools/TS Guesses.ipynb | Removes legacy RMG DB setup, adjusts reaction-family call site, strips outputs/execution counts (but currently has API mismatches). |
| ipython/Tools/Plot xyz.ipynb | Switches from removed xyz-to-molecule utilities to perceive_molecule_from_xyz, strips outputs/execution counts. |
| ipython/Tools/Perceive_xyz_(xyz_to_smiles).ipynb | Updates xyz perception flow to use perceive_molecule_from_xyz, strips outputs/execution counts. |
| ipython/Tools/External symmetry and optical isomers.ipynb | Updates xyz perception import/usage and strips outputs/execution counts. |
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #884 +/- ##
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Coverage 63.05% 63.05%
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Files 114 114
Lines 38069 38069
Branches 9967 9967
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Hits 24005 24005
Misses 11175 11175
Partials 2889 2889
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This path seems user-specific, so the notebook may fail for other users. Could we make it more general/relative?
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Do you mean this: path = '/path/to/ESS/output/file/output.out'?
It's already "generic" (path to your ESS output...). Anything we put won't work for the user, they have to point to their output file anyway.
I added a comment to make it clearer
As spotted by @LeenFahoum, some imports were outs=dated in our Jupyter notebooks.
This PR updates them