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Add in-memory thermochemistry from PySCF results
- #103
#103
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galjos
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Jul 7, 2026
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Add in-memory thermochemistry from PySCF results
#103
galjos
merged 3 commits into
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MolarVerse/ThermoScreening:main
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pyscf-thermo
MolarVerse/ThermoScreening:pyscf-thermo
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Add in-memory thermochemistry from PySCF results
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Keep PySCF imaginary modes as negative reals; real integration test
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Make the pyscf missing-dependency test order-robust
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