search

cp2k / cp2k-output-tools

Python tools to handle CP2K output files
MIT License
32 stars 18 forks source link

Add energy contributions #36

Open hdsassnick opened 10 months ago

hdsassnick commented 10 months ago

Hi Tiziano,

I thought it would be nice to parse in addition to the force consistent energy also the uncorrected total energy and other energy contributions, e.g. to check the impact of dispersion corrections etc. As for the levelparser I added the energies to the InnerSCF block.

I didn't add new tests but adjusted the existing ones to also check the new properties.

Please let me know what you think.

All the best, Holger

hdsassnick commented 10 months ago

Thank you for the swift review and feedback. Except maybe for the format of the spans I believe it is ready to be merged.