Tammo van der Heide

Pre-pend SK search path in error messages

2

Had to stop working on it (needs discussion). The current version assumes that the maximum number of search paths is one, not as trivial as I thought. Eventually closes #870.

MODES regression tests

5

@bhourahine In my free time I'm working on a MODES overhaul + MPI parallelization and need to improve the test coverage.

Update documentation of energy results in manual

1

The table in the manual explaining the various energy results printed in detailed.out needs to be updated/completed.

I would prefer to slightly adapt this example call to not append but overwrite the file, as this potentially leads to confusion.

Moves coordinate updates and sparse-array re-initialization from `buildH0S()` to dedicated `handleCoordinateChange()` routine + a few unrelated changes (sorry).

Work in progress... To do: - [ ] displacement vectors from distributed eigenmodes - [ ] distributed removal of translational or rotational modes - [ ] enable regression tests

Migrate dptool's setup.cfg to pyproject.toml

4

I have to admit this is the first time I migrated a `setup.cfg` file to `pyproject.toml`, so handle this PR with caution. At least, my local testing seemed to install...

Migrate pythonapi's setup.cfg to pyproject.toml

1

I also reorganized the flat-/src-layout hybrid as a standard src-layout project and renamed the project from 'pythonapi' to 'dftbplus', which should not have any side-effects e.g. for the [dftbplus-python-feedstock](https://github.com/conda-forge/dftbplus-python-feedstock). In...