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add check for non-convergence in TURBOMOLE interface #115

Merged
merged 2 commits into from
Jan 29, 2025
Merged

add check for non-convergence in TURBOMOLE interface #115

merged 2 commits into from
Jan 29, 2025

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  • detects if SCF does not converge and raises an error
  • otherwise postprocessing can succeed even though the SCF did not converge

@marcelmbn
add check for non-convergence
3cab4b7 
Signed-off-by: Marcel Mueller <[email protected]>
@marcelmbn marcelmbn added bug Something isn't working interface labels Jan 28, 2025
@marcelmbn marcelmbn self-assigned this Jan 28, 2025
@marcelmbn
remove print statement
7aa51e3 
Signed-off-by: Marcel Mueller <[email protected]>
@marcelmbn marcelmbn linked an issue Jan 29, 2025 that may be closed by this pull request
TURBOMOLE interface does not catch ridft did not converge #114
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@marcelmbn marcelmbn merged commit 7936e47 into grimme-lab:main Jan 29, 2025
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@marcelmbn marcelmbn deleted the fix/detect_TM_SCF_failure branch January 29, 2025 11:33
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@jonathan-schoeps jonathan-schoeps jonathan-schoeps approved these changes

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TURBOMOLE interface does not catch ridft did not converge
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