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popelier-group / ichor

Computational Chemistry Data Management Library for Machine Learning Force Field Development
https://ichor.readthedocs.io/
MIT License
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mdcrd_to_xyz only works for one-letter elements #52

Closed Jaiming-C closed 5 months ago

Jaiming-C commented 5 months ago

ichor_core_subpackage/ichor/core/molecular_dynamics/amber.py, line 248

Something like this would also work for elements like Li, Cl, etc.

atom_names += ["".join(b for b in a if not b.isdigit()) for a in line.split()]
m-julian commented 5 months ago

Fixed in d93ad1543e51474b2e3360d6d2ae9a705d1135c9