pwtools
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elcorto
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with so...
The line ```py crys.rpdf(coords, rmax=5.0, cell=cell, ...) ``` uses and older API that is no longer supported. It needs to be converted to using a `Structure` as input, where we...
Starting with Python 3.12, f2py enforces using meson instead of the deprecated distutils as the backend. This breaks our f2py call in the Makefile. The build of _flib fails ```sh...
We install all deps and the package for tests for each Python version (well, ok) but then again once more for building pages, because we use https://github.com/elcorto/sphinx-autodoc which needs an...