A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
MIT License
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[BUG] - Optimizations with geomeTRIC and xtb start to pick up the `qcio_optim.xyz` file created by geomeTRIC after a few steps in the trajectory #34
This code
Some outputs
I did not pass
collect_files=True
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