Nick Papior

Fetching the bib from the doi is simply amazing. However, in certain situations it might be beneficial to overwrite certain things in the bib. For instance, it might be nice...

For instance an author publishing 2 articles the same year, will result in the same key for both.

Order of f2py files handling

2

Hi I am trying to convert my project (www.github.com/zerothi/sisl) to scikit-build. And I have some problems when running on the ci system (testing the build-system). First, the root cause seems...

This is mainly a problem of the documentation: See here: https://click.palletsprojects.com/en/8.1.x/options/#boolean-flags I find this: > If you want to define an alias for the second option only, then you will...

parsing cmake variables values of bool

5

Using fypp to parse cmake options are really great, but I generally have a problem parsing `WITH_*` arguments. I would rather not do: ```shell #:if defined("WITH_OPT") .. option ON #:endif...

fftw3 with threads

3

I cannot compile abinit with fftw and threads enabled. The problem seems to be that `./src/66_wfs/m_getghc.F90` is using a function defined in `m_fftw3`, but there is apparently no `use` statement,...

**Describe the bug** AtomUnknown instantiation with Z values not being integers etc. Test for all corner cases.

**Describe the feature** Currently only x, y, z axis rotations are being done. But I could imagine that theta, phi rotations can be translated into x, y, z axis rotations...

cleaned finder and removed pbc (getting it from Lattice)

1

The neighbor finder got an overhaul to check for PBC and friends. 1. Deleted `pbc` arguments to routines, they now get it from the `geometry` object contained. 2. The `find_all_unique_pairs`...

**Describe the issue** Title says it all, we want to be compatible.