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Parse forces with displacement position check #286

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atztogo merged 1 commit into develop from parse-force-with-position-check

Oct 9, 2024

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atztogo commented Oct 9, 2024 •

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Should tests be added, but will be in another PR.
Number of supercell force files can be smaller than the number of displacements in phono3py_disp.yaml for type-II dataset. This aims to provide a handy tool to systematically increase the number of supercell data by monitoring convergence of force constants.


          Parse forces with displacement position check

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atztogo merged commit 72d125c into develop

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atztogo deleted the parse-force-with-position-check branch

October 9, 2024 04:30

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