TheoChem-VU / TCutility

Utility functions/classes for the TheoCheM programs

https://theochem-vu.github.io/TCutility/

MIT License

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Python API for IRC concatenation #274

Closed SiebeLeDe closed 4 months ago

SiebeLeDe commented 5 months ago

Moved the IRC python functions to the analysis module for task-specific functionalities. Moved the amv and xyz writing formats to the molecule format. Removed log calls in the IRC functions themselves to make them more pure. These messages have been moved to the main function of the cli_scripts concat-irc

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YHordijk commented 4 months ago

Looks good! Just a few tiny comments