Change ALF indices to start from 1

popelier-group / ichor

Computational Chemistry Data Management Library for Machine Learning Force Field Development

https://ichor.readthedocs.io/

MIT License

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Change ALF indices to start from 1 #46

Closed adamrhyshill closed 5 months ago

adamrhyshill commented 5 months ago

Ichor writes out ALFs starting from index zero - to feed into FEREBUS the user has to manually add 1 to each ALF value. This can be automated but it would be quicker for ICHOR to write everything out with indices starting at 1.

m-julian commented 5 months ago

Fixed in 59f8cba2394cfd4226954423e81d208046aa1cb5 , now csv files are 1-indexed