doc: harmonic calculations from a phono3py-yaml file - #593
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Thank you for the PR updating the docs! I'd like to write this documentation myself, so I'll close this one, but I really appreciate you taking the time. |
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No problem at all, and thanks for the detailed answers throughout! Glad the |
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@VariableYT, sorry being very late to work on this. I have updated the document. I revised some old information and added a section for displacement dataset, too. |
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@atztogo Thanks for coming back to this. The silent-truncation note for type-I datasets is exactly what would have saved me the diagnosis time in July. Appreciate it. |
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Addresses #592.
Documents that
phonopy.load()on a phono3py-yaml file returns aPhonopyinstance built on
supercell_matrixrather thanphonon_supercell_matrix,and does not carry the phonon dataset, as intended behaviour rather than a
bug.
Includes the errors it produces (
Displacement dataset is not set,Dynamical matrix has not yet built) so the section is findable by search,and the recommended route using
phono3py.loadandphonon_dataset, whichis the code you gave in #592.
Added as the last subsection of "Use of different supercell dimensions for
2nd and 3rd order FCs", since that section already covers
phonon_supercell_matrix. Uses the AlN-LDA example file already usedelsewhere in the document.
Happy for this to be rewritten or closed if you would rather write it
yourself or put it somewhere else.