Make all parsed thermochemistry consistently in atomic units#1422
Merged
berquist merged 17 commits intocclib:masterfrom Apr 30, 2024
Merged
Make all parsed thermochemistry consistently in atomic units#1422berquist merged 17 commits intocclib:masterfrom
berquist merged 17 commits intocclib:masterfrom
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #1422 +/- ##
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Coverage 81.65% 81.66%
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Files 73 73
Lines 14999 15001 +2
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+ Hits 12247 12250 +3
+ Misses 2752 2751 -1 ☔ View full report in Codecov by Sentry. |
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First major part of #89
Enthalpy and free energy should have units of hartree/particle. Entropy is currently temperature-dependent: it has units of hartree/particle/kelvin. This is what Gaussian was already presenting. Probably most people want these as kcal/mol and cal/mol/K, but it is easiest to internally be in a.u., even when a conversion is required.
Previous supporting PRs: