SCM-NV / PLAMS

Python Library for Automating Molecular Simulations
https://www.scm.com/doc/plams
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Manual sync from SCM git fix2024 to GitHub fix2024 #131

Closed dormrod closed 2 months ago

dormrod commented 2 months ago

syncing the following commits: David Ormrod Morley: Update plams package version to 2024.103 SO-- SCMSUITE-9732 David Ormrod Morley: Make plams package version independent of scm.version SO-- SCMSUITE-9732 David Ormrod Morley: Add fallback input parser when scm.libbase unavailable SO-- SCMSUITE-9732 David Ormrod Morley:S kip pisa unit tests if package unavailable SO-- SCMSUITE-9732 David Ormrod Morley: Single-source plams package version SO-- SCMSUITE-9732 Matti Hellström: explicitly cast molecule charge to int in plams packmol in case it was read as a string SO-- Matti Hellström: fix amsredoxscreeningjob, allow mol_info again in adfcosmorscompoundjob. add type hints.
SCMSUITE-9508 SO103 Wei-Lin Chen: fix adfcosmorscompoundjob: (1) input of mol_info such as CAS (2) singlepoint=True will calculate the Gas Phase Bond Energy SCMSUITE-9508 SO101