Coupled Cluster Total Energies #1673
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #1673 +/- ##
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- Coverage 82.02% 81.72% -0.30%
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Files 75 75
Lines 15914 15973 +59
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+ Hits 13053 13054 +1
- Misses 2861 2919 +58 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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| self.append_attribute("dispersionenergies", float(line.split()[3])) | ||
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| if "Total Local-CCSD Energy" in line: | ||
| self.set_attribute("ccenergies", float(line.split()[3])) |
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I believe these should all be append_attribute instead because of https://cclib.github.io/data_notes.html#ccenergies, but you will need to do some work to only keep the "best" value: for example, overwrite the parsed CCSD value when parsing the CCSD(T) value.
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Thank you for all the code reviews! In this case, I have ordered the if clauses in such a way, that a higher priority one will overwrite the previous one. I will need to change a lot of code anyway when I get to implementing geometry optimizations. With the kind of "atomized" PRs, I am leaving that for later. I hope that this is an acceptable approach
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