XTB gaussian workaround doesn't work with some versions of XTB

xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.

https://xiaoruidong.github.io/RDMC/

MIT License

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XTB gaussian workaround doesn't work with some versions of XTB #91

Open xiaoruiDong opened 3 months ago

xiaoruiDong commented 3 months ago

See https://github.com/grimme-lab/xtb/issues/773. The fix (added in 2023) is merged but mctc-lib haven't had a new release since Aug 22. This makes newer xtb doesn't support Ein.

XTB version should be <= 6.4.1. Tested but not working 6.5.0, 6.5.1, 6.6.0, 6.7.0

xiaoruiDong commented 3 months ago

Currently with conda-forge, you cannot install xtb-python with xtb <= 6.4.1 on python >= 3.10. Should install xtb-python with pip, pip install xtb=22.1