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grimme-lab / xtb_docs

https://xtb-docs.readthedocs.io/en/latest/
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Indexing in constrain file #76

Open andre-cloud opened 2 years ago

andre-cloud commented 2 years ago

Hello, I need to run crest research with the constrain file and after a long try and error, I found that the indexing of the atoms starts at 1. Shall I suggest adding this information in the docs?

thanks so much

awvwgk commented 2 years ago

Indeed atomic indexing starts at 1, this seems to be the natural choice as followed by several scientific programming languages (Fortran, Matlab, R, ...). I recently added a check to catch out-of-bound indexing in xtb (see https://github.com/grimme-lab/xtb/pull/602) as well.