Modified installation #70
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Based on #67 -> #69
The current installation path via setup.py does not support editable installs where modifications to the code reflect immediately without reinstalling the package, which is convenient for development. More on editable installs here
https://pip.pypa.io/en/stable/topics/local-project-installs/
Use of
python setup.py installwas deprecated. More details available herehttps://blog.ganssle.io/articles/2021/10/setup-py-deprecated.html
This PR replaces setup.py with pyproject.toml using flit as the installation engine. Instructions to install using the new approach are updated in the INSTALL file.
Note that this required some restructuring of directories. The core code of PAOFLOW is now housed under src/PAOFLOW. This makes the package -> module -> class structure more explicit, with (1) src/PAOFLOW package, (2) PAOFLOW.py module and (3) the PAOFLOW class. Lastly, the externals directory is moved to root.
The changes have been tested on examples/PAOFLOW-tutorial/PAO-tutorial.ipynb. PAOFLOW could benefit from a full testing suite. Will consider in a future PR.