Improve Orca Optimization and Frequency Convergence Settings#888
Improve Orca Optimization and Frequency Convergence Settings#888Ophir-Weisz wants to merge 2 commits into
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Co-authored-by: Copilot <copilot@github.com>
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Pull request overview
This PR updates ARC’s ORCA adapter defaults to improve optimization convergence behavior, align DFT grid settings between fine optimization and frequency calculations, and enhance TS optimizations with periodic Hessian recalculation. It also adds unit tests to validate the new ORCA input generation behavior.
Changes:
- Set ORCA default optimization convergence to
TightOpt(previouslyNormalOpt). - Default DFT grid selection to
defgrid3forfreq/optfreq(and forfineoptimizations), while keeping regularoptatdefgrid2. - For TS optimizations (
OptTS), addRecalc_Hess 5to the%geomblock, and add corresponding unit tests for grid/convergence/TS Hessian settings.
Reviewed changes
Copilot reviewed 3 out of 3 changed files in this pull request and generated 2 comments.
| File | Description |
|---|---|
arc/settings/settings.py |
Updates ORCA default optimization convergence (opt_convergence) to TightOpt. |
arc/job/adapters/orca.py |
Adjusts default DFT grid behavior for freq/optfreq and adds Recalc_Hess 5 for OptTS. |
arc/job/adapters/orca_test.py |
Adds unit tests covering DFT grid defaults, TightOpt presence, and TS %geom Hessian recalc settings. |
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| if self.level.method_type == 'dft': | ||
| input_dict['method_class'] = 'KS' | ||
| # DFT grid must be the same for both opt and freq. | ||
| # DFT grid must be the same for both fine_opt and freq. |
| self.add_to_args(val=""" | ||
| %geom | ||
| Calc_Hess true # calculation of the exact Hessian before the first opt step | ||
| Recalc_Hess 5 |
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #888 +/- ##
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+ Coverage 60.49% 60.50% +0.01%
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Files 103 103
Lines 31153 31165 +12
Branches 8120 8126 +6
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+ Hits 18845 18857 +12
+ Misses 9966 9948 -18
- Partials 2342 2360 +18
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