siesta-project / aiida_siesta_plugin

Source code for the AiiDA-Siesta package (plugin and workflows). See wiki
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Change atomic tools #69

Closed bosonie closed 4 years ago

bosonie commented 4 years ago

Choice to not have both pymatgen and ase as dependences. Decided to go with ase because it has less dependeces. Therefore now drop the dependence on "atomic-tools" of aiida (containing both pyamatgen and ase) and introduced direct dependence on ase and seekpath. This required to remove every call to pymatgen in the package. Substitute with a call to ase doing the same job.