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Each of the modules in the plugin can be conceptually divided into two parts: functions that provide essentially an API to xtb/crest, and a __main__ function that provides an entry point for use by Avogadro.
The API-like functions are actually useful outside of Avogadro as well, for setting up, running, and processing the results of calculations with xtb or crest. If a neat division can be achieved between the two aspects of avo_xtb, the API could be uploaded to PyPI for use elsewhere.
The aim would not be to provide a complete or performant API to xtb, especially given the existence of the tblite project, but it only seems sensible to make the functions available for general use.
The text was updated successfully, but these errors were encountered:
Each of the modules in the plugin can be conceptually divided into two parts: functions that provide essentially an API to xtb/crest, and a
__main__
function that provides an entry point for use by Avogadro.The API-like functions are actually useful outside of Avogadro as well, for setting up, running, and processing the results of calculations with xtb or crest. If a neat division can be achieved between the two aspects of avo_xtb, the API could be uploaded to PyPI for use elsewhere.
The aim would not be to provide a complete or performant API to xtb, especially given the existence of the tblite project, but it only seems sensible to make the functions available for general use.
The text was updated successfully, but these errors were encountered: