Python API for IRC concatenation #274
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YHordijk
reviewed
Jul 17, 2024
YHordijk
reviewed
Jul 17, 2024
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Looks good! Just a few tiny comments |
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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
#256