Title of folder containing ICHOR.py can't have underscores

popelier-group / ichor

Computational Chemistry Data Management Library for Machine Learning Force Field Development

https://ichor.readthedocs.io/

MIT License

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Title of folder containing ICHOR.py can't have underscores #2

Closed m-julian closed 4 years ago

m-julian commented 4 years ago

https://github.com/popelier-group/ICHOR/blob/e58d70866249f2c02e646977741bfa1fa67c4fa0/ICHOR.py#L3152-L3159

The name of my folder for the water dimer was WATER_DIMER, and ICHOR was splitting at that underscore which then means AIMAll doesn't run properly. Changing the name of the folder to WATER-DIMER seems to solve the issue.

Attached is the error file. Original name of file is FereSub.sh.e852406.2 FereSub-error.txt