Roberto Di Remigio Eikås
Roberto Di Remigio Eikås
Hello! It does sound like a very useful feature to offer with XCFun. Thanks for offering to work on this!
This is probably the offending function: https://github.com/dftlibs/xcfun/blob/4614fe51c07890e06ec4f7d25f2b3395c4500a5e/src/config.hpp#L24-L29
I understand that it's common practice for libraries to _not_ call `exit()`, but rather return error codes and let the caller handle the failure. However, that is very rarely done...
Thanks for letting us know about this warning message from the packaging linter. As mentioned, the changes required would mean breaking the API. This is a massive investment in redesigning...
Some of the information in the manual is outdated, I think.
You can just squash-and-merge (to keep only a single commit) no need to rebase, the history on this branch is useless
Was this resolved by merging #458?
The thinking was that the library was only used to link to `mrchem.x` and nowhere else. Plus, there's no real API for MRChem and distributing a DSO for it didn't/doesn't...
Good idea. Just go ahead and add it to the docs.
This script will generate basis+density in JSON file for all the elements known to a given basis set: ```python import argparse import json from pathlib import Path import basis_set_exchange as...