Add UpfData input namespace
#194
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yakutovicha
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- Add aiida-pseudo dependency. - Install SSSP/1.3/PBE/efficiency pseudo using aiida-sssp - Add an example run
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oschuett
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Feb 2, 2025
| @@ -316,6 +327,12 @@ def prepare_for_submission(self, folder): | |||
| ) | |||
| write_pseudos(inp, self.inputs.pseudos, folder) | |||
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| if "pseudos_upf" in self.inputs: | |||
| for atom_kind, pseudo in self.inputs.pseudos_upf.items(): | |||
| pseudo_dict = upf_to_json(pseudo.get_content(), atom_kind) | |||
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Btw, since cp2k/cp2k#3651 CP2K+SIRIUS can read UPF potentials directly.
oschuett
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Feb 2, 2025
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port of #195