Extending and cleaning up handling of configurations

molssi-seamm / seamm

The core of the SEAMM environment and graphical interface.

https://molssi-seamm.github.io

GNU Lesser General Public License v3.0

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Closed paulsaxe closed 1 year ago

paulsaxe commented 1 year ago

Added ability to name systems and configurations with the IUPAC name, InChI, or InChIKey of the configuration.
Generally cleaned up and streamlined the code handling new systems and configurations.

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