Make sure the last step is written when using dE_S0S1#184
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danielhollas merged 5 commits intomasterfrom Nov 6, 2024
Merged
Make sure the last step is written when using dE_S0S1#184danielhollas merged 5 commits intomasterfrom
danielhollas merged 5 commits intomasterfrom
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #184 +/- ##
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+ Coverage 91.86% 91.90% +0.03%
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Files 47 47
Lines 6748 6743 -5
Branches 758 757 -1
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- Hits 6199 6197 -2
+ Misses 537 534 -3
Partials 12 12
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Kudos to Jack Taylor for noticing this bug.
The fix here is a horrible hack --- to make sure that the last step is written to output files when the S1-S0 energy difference drops below thedE_S0S1threshold, we create a fileEXITinstead of stopping directly in thecheck_S0S1_gapfunction.ABIN will then exit at the beginning of the next step in the main loop.
In the end did a less horrible hack via a new global variable
STOP_SIMULATIONin themod_generalmodule.(the first commit here is an unrelated cleanup).