Fix: detect SCRF polarization charge error and troubleshoot with nosymm#900
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LeenFahoum wants to merge 1 commit into
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Fix: detect SCRF polarization charge error and troubleshoot with nosymm#900LeenFahoum wants to merge 1 commit into
LeenFahoum wants to merge 1 commit into
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Gaussian jobs using SMD/SCRF solvation can fail at l9999 with "Error on total polarization charges", which is a cavity construction issue unrelated to geometry convergence. ARC was classifying this as a generic Unconverged error and never attempting nosymm, which disables symmetry in the cavity and typically resolves the issue. Added detection of this error string in the l9999 block of determine_ess_status so that NoSymm is included in the parsed keywords, triggering the existing trsh_keyword_nosymm troubleshooting path.
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #900 +/- ##
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- Coverage 63.13% 63.05% -0.09%
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Files 113 113
Lines 37970 37977 +7
Branches 9955 9956 +1
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- Hits 23971 23945 -26
- Misses 11126 11150 +24
- Partials 2873 2882 +9
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Gaussian jobs using SMD/SCRF solvation can fail at l9999 with "Error on total polarization charges", which is a cavity construction issue unrelated to geometry convergence. ARC was classifying this as a generic Unconverged error and never attempting nosymm, which disables symmetry in the cavity and typically resolves the issue. Added detection of this error string in the l9999 block of determine_ess_status so that NoSymm is included in the parsed keywords, triggering the existing trsh_keyword_nosymm troubleshooting path.