Henri Menke

There is a list of what each DLL does on this website: https://www.intel.com/content/www/us/en/docs/onemkl/developer-guide-windows/2023-0/contents-of-the-redist-intel64-directory.html Maybe we can omit all the SSE3- and AVX-specific DLLs, because pairinteraction requires AVX2 anyway. Maybe there...

An MKL package with these DLLs is available from https://pypi.org/project/mkl/, but I have no idea how to adjust the library search path to find DLLs from another Python package.

Using distribution packages is the only sane way to handle Python dependencies. [![The Python environmental protection agency wants to seal it in a cement chamber, with pictorial messages to future...

If I remember correctly, the versions in `requirements.txt` were chosen for a specific reason. Namely at the point when I moved the CI from Travis/Appveyor to GitHub Actions, [Python 3.6...

> And what about the python versions itself? Opensuse still uses 3.6 SUSE Linux Enterprise Server (SLES) 15 was released in 2018 and at that time Python 3.6 was the...

I'm testing whether switching to C++17 is a viable option. [1] https://en.cppreference.com/w/cpp/compiler_support [2] https://github.com/hmenke/pairinteraction/tree/cxx17 UPDATE: That was surprisingly straightforward and the required diff isn't too large. SWIG needed an update...

This is tricky because the user uninstalling pairinteraction is not necessarily the same as the one who was using it. The uninstaller would have to scan all user folders and...

I browsed some of the files and quite a bit of the lacking coverage is related to unused code. - [x] `NumpyUtils.h`: - [ ] There are no views of...

I've implemented the integration test (which was so far only running in C++) in Python and it increased the coverage by 0.36% :unamused: That's a little disappointing. However, it increased...

Great idea! Thanks for bringing this up.