Nice work!

Since we don't have a lot of Python code, we usually just test it in test_misc.sh.

As a test, maybe you could add a folder with a complete example and run your script on that?

As an additional safety net, you could add Python type hints and have them checked with mypy --strict.

And finally, would it make sense to add a short comparison between your method and surface hopping to guide the user?

Hi @oschuett

Where should I add the complete example? Is vibronic_spec/example a good place?

I have added type hints to the file parsers, should I add to all functions?

Surface hopping tells you about photodynamics whereas this module only gives the static spectral lineshape. Since they answer different questions I don't think it makes sense to compare them.

Where should I add the complete example? Is vibronic_spec/example a good place?

Yes, if the files are less than 1MB in size. Otherwise they should go into https://github.com/cp2k/cp2k-examples.

I have added type hints to the file parsers, should I add to all functions?

Mypy needs type hints on all functions to fully check your code. Therefore --strict enforces this (can be overruled with # type: ignore). Annotating a code usually requires running mypy several times until it's "happy". So, it's best if you install it locally: pip install mypy.

Furthermore, you'll also need to make the main script executable: chmod +x main.py; git add main.py.

And Sphinx complains about non-consecutive header level:

/opt/cp2k/docs/methods/properties/optical/vibronicspec.md:5: WARNING: Non-consecutive header level increase; H2 to H5 [myst.header]
/opt/cp2k/docs/methods/properties/optical/vibronicspec.md:12: WARNING: Non-consecutive header level increase; H2 to H5 [myst.header]
/opt/cp2k/docs/methods/properties/optical/vibronicspec.md:26: WARNING: Non-consecutive header level increase; H2 to H5 [myst.header]
/opt/cp2k/docs/methods/properties/optical/vibronicspec.md:39: WARNING: Non-consecutive header level increase; H2 to H5 [myst.header]
/opt/cp2k/docs/methods/properties/optical/vibronicspec.md:150: WARNING: Non-consecutive header level increase; H2 to H4 [myst.header]
/opt/cp2k/docs/methods/properties/optical/vibronicspec.md:289: WARNING: Non-consecutive header level increase; H2 to H4 [myst.header]
/opt/cp2k/docs/methods/properties/optical/vibronicspec.md:363: WARNING: Non-consecutive header level increase; H2 to H4 [myst.header]

okay it is finally ready.