phonopy / phono3py

A simulation package of phonon-phonon interaction related properties
http://phonopy.github.io/phono3py/
BSD 3-Clause "New" or "Revised" License
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Fix broken data structure related to phonon_supercell_matrix etc #231

Closed atztogo closed 3 months ago

atztogo commented 3 months ago

When different supercell size for fc2 is used, ph3.phonon_supercell_matrix is None. This is implicitly used as the flag to invoke this mode, i.e., different supercell sizes for fc3 and fc2.

This rule was not followed in a few places, not only in CUI logic for reading various types of inputs, but also in Yaml dumper and loader.

Probably a specific flag in boolean type should be prepared.