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Wien2k support have been added #323
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Thanks. |
No problems about |
@SergeevGregory, your commit was merged at #324 . So I will close this PR. I will take care of |
I grepped necessary lines of scf files to parse forces, and the shortened files were put in |
See also #326. |
Wien2k support was added.
Next files have been modified:
phono3py/interface/calculator.py
phono3py/phonon3/dataset.py
phono3py/cui/create_force_sets.py
phono3py/cui/create_supercells.py
Next files have been added:
phono3py/interface/wien2k.py
examples/Si-wien2k/README.md
examples/Si-wien2k/FORCES_FC3
examples/Si-wien2k/Si.struct
examples/Si-wien2k/phono3py_disp.yaml
examples/supercell_out.zip <---- Problems adding due to file size!