Add cell optimization to levelparser.

[hdsassnick]

Hello,

first off, thank you for developing and maintaining such a nice parser for CP2K.

For my use cases I would need to parse more information on cell optimization calculations. As a first step, I generalized the geometry optimization part of the code to also work for the cell optimization case.

I would be very grateful for your feedback on the pull request and would be happy to implement improvements or tests for the new functionality.

All the best,
Holger

[hdsassnick]

Hi,

just wanted to give a quick reminder and ask whether there is anything that can be done to speed up the process of implementing the contribution.

Thank you and all the best,
Holger

[dev-zero]

Hi Holger,

sorry for the delay. It would be great if you could add a minimal output sample to the tests/outputs together with a small test. If you do it similar to for example the https://github.com/cp2k/cp2k-output-tools/blob/develop/tests/test_condition_number.py test, interested users will then also see the resulting structure.
Also, if you could check that the existing tests are still passing? For some reason GitHub did not run them on your PR.

Thanks a lot in advance,
Best,
Tiziano

[hdsassnick]

Hi Tiziano,

I just added a test for the levelparser optimization. I had to vary the structure of the test a bit compared to the example that you gave since the optimization blocks are used for the levelparser.

I am very happy to receive your feedback. All tests run fine on my local installation.

All the best,
Holger

[dev-zero]

Hi Holger,

awesome, thanks a lot!

Merged, and figured out why the GHA did not run: it seems GH has changed the policy that an external contributor's first PR must be explicitly permitted. All green.

Best,
Tiziano