Added command line scripts for concatening irc paths #168
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…unning subprograms
YHordijk
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Mar 14, 2024
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Consider using the tcutility.results module to load your calculations. The Result objects also contain the history variable that should make it easy to access history variables.
E.g.
converged_energies = [energy for converged, energy in zip(res.history.converged, res.history.energy) if converged]This should save you some work dealing with setting up plams.
YHordijk
reviewed
Mar 14, 2024
| return concatenated_mols, concatenated_energies | ||
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| def _xyz_format(mol: Molecule) -> str: |
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These molecule writing functions would be nice to have in the tcutility.molecule module
…to 154-add-command-line-scripts
SiebeLeDe
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@YHordijk Could you take a look and see if you can implement a simple python function that does the
optimize --mol ... -level ...etc?
I now only included a directory where the scripts can be placed in including a script to concatenate irc files. This now only accepts two files, but the functions are written to include multiple. So, we could easily change it