Toon Verstraelen

Cython and Sphinx are not compatible with the following recommendation from PEP257 (https://www.python.org/dev/peps/pep-0257): > The docstring for a class should summarize its behavior and list the public methods and instance...

Module docstring titles should end with '.'

2

This causes a lot of warnings in the QA scripts. Easily fixed.

Matplotlib backend configuration

3

In some scenario's (not sure which), usage of matplotlib on macos with the default backend leads to non-obvious errors. See for example: https://travis-ci.com/theochem/tinydft/jobs/200737929#L297 https://github.com/theochem/tinydft/issues/1 This is solved in chemtools with...

Probably related to #107 and #99. The following works as expected: ```python In [0]: parse("foo_{:02d}t", "foo_20t") Out[0]: ``` A very similar construct returns None, which means `parse` is not behaving...

Unexpected output for siunitx format when using Decimal nonint_type

2

Minimal example: (tested with pint-0.21) ```python import decimal from pint import UnitRegistry ureg = UnitRegistry(non_int_type=decimal.Decimal) q = ureg("8.989e9 newton * meter^2 / coulomb^2") print(f"{q:Lx}") ``` Output: ``` \SI[]{8.989E+9}{\meter\tothe{2.000}\newton\per\coulomb\tothe{2.000}} ``` Expected...

The following would be nice to have as an option: only wrap long lines, but do not join two subsequent sentences into one line. For example: ``` This is a...

Rename some fields read from PDB, to be more in line with PDB conventions

3

For example, use `atname` instead of `attype`. Normally, the field from which it is read is an atom name, not an atom type. Same issue for `resname` versus `restype`. See...

Disable conda build because it timeouts after 30 minutes

1

I'll merge this soon, one of the following days.

The install instructions for Fedora only work after one has added the RPM Fusion repositories. See https://rpmfusion.org/ for instructions on how to install. It would be helpful to mention this...

Initiate switch to more modern GitHub Actions

2

This builds on the changes in #310, which will be merged before this one. Main changes: - Replace `setup.py` by `pyproject.toml` - Replace `.github/workflows/ci.yaml` by `.github/workflows/pytest.yaml` - Remove unused config...