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Euphonic Calculations: Phonopy Gateway: Valid test data formats #39

Closed pjcon closed 4 years ago

pjcon commented 4 years ago

Generate array of valid Phonopy output files representing range of likely data states. Include makefiles to automatically run phonopy to generate these files.

Sub issue of https://github.com/pace-neutrons/Pace-Project-Plan/issues/12

rebeccafair commented 4 years ago

After comparison with NaCl CASTEP calculations (#79) we can say the Phonopy test data is valid and will form the basis for unit tests