Make trexio-tools Python package

TREX-CoE / trexio_tools

Set of tools for trexio files

BSD 3-Clause "New" or "Revised" License

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Make trexio-tools Python package #2

Closed q-posev closed 2 years ago

q-posev commented 2 years ago

This PR makes trexio-tools a fully functional Python package, which can be installed via pip.

Nice addition: using entry_points functionality of the setuptools, the main driver script trexio_run.py can be executed via CLI under the name trexio (similar to verdi in AiiDA core package for example).