Bugfix: import XTB-ASE calculator in ts_guesser

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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Closed xiaoruiDong closed 1 year ago

xiaoruiDong commented 1 year ago

The commits majorly fix the unboundedlocalvariable error when importing xtb.ase.calculator.XTB fails. Minor refactorization is also included.

xiaoruiDong commented 1 year ago

@shihchengli Do you mind having a second look at this PR? Thanks!