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siesta-project / aiida_siesta_plugin

Source code for the AiiDA-Siesta package (plugin and workflows). See wiki
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Floating dev #97

Closed bosonie closed 3 years ago

bosonie commented 3 years ago

Introducing support for ghost states. They are specified through the floating_sites key to the basis input dictionary.

bosonie commented 3 years ago

@albgar I just realized I did not modify the SiestaBaseWorkChain to account for the lack of pseudopotentials for floating_sites in case the pseudo_family is passed and not an explicit list of pseudos. Will do it now and make a commit.

Also note that the checks on the floating_sites dictionaries are, for now, placed in the code in a bit strange place. This was the easiest way, and anyway I want to move all the validation checks in external validators in the upcoming refactoring of the the code.

bosonie commented 3 years ago

@albgar now it is ready for review. The addition of pseudos associate to floating_sites is done directly in SiestaBaseWorkChain for the moment. Again I want to refactor a lot there as well soon.

albgar commented 3 years ago

I approve, with some minor edits to the docs/plugins/siesta.rst file (see branch floating-dev-ag)

bosonie commented 3 years ago

Thanks @albgar. I included all your suggestions. I merge into develop.