[API] Add function for parsing hubbard.dat style files

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

BSD 3-Clause "New" or "Revised" License

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Open mtaillefumier opened 10 months ago

mtaillefumier commented 10 months ago

Add the possibility to parse QE hubbard.dat file directly with SIRIUS. It is useful for cp2k.

mtaillefumier commented 10 months ago

Please wait my signal before merging even if everything is OK.

mtaillefumier commented 9 months ago

Actually there is a lot more work coming for this.

mtaillefumier commented 8 months ago

I need to finish this PR.... Will see what I can do next week.