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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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Adding LUAData and Ghost #73

Closed arsalan-akhtar closed 3 years ago

arsalan-akhtar commented 4 years ago

@bosonie @albgar

Adding LUAData for siesta-lua run and ghost species in the kind.name to allow generating aiida.fdf with negative value Z species.

bosonie commented 4 years ago

Hi @arsalan-akhtar. I see there are 77 files changed in this PR. I doubt they are all related to the introduction of the support for the LUA. I guess you commited files that are not pertinent. Also note that we want to add LUA support in the current siesta calculation plugin, not add a new one. Moreover we don't want to add here your migration workflow, but only the LUA support. Maybe, at this point, it will be easier to make a new clean branch where you just introduce the changes for the LUA support that (as far as I understood) are limited to few additions to the SiestaCalculation class and the introduction of the LUAData data type.

arsalan-akhtar commented 4 years ago

Okey tanx