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electronic-structure / SIRIUS

Domain specific library for electronic structure calculations
BSD 3-Clause "New" or "Revised" License
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Use CP2K to pass UPF files #802

Open toxa81 opened 1 year ago

toxa81 commented 1 year ago

https://github.com/cp2k/cp2k/issues/728

toxa81 commented 3 weeks ago

We now have pugixml intgegrated. It can read UPF files directly, to in theory it should be straightforward to test. @mtaillefumier