Ferroelectric Workflow 2 #1012
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Ferroelectric Workflow 2 #1012
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Closed
utf
reviewed
Oct 8, 2024
fraricci
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Oct 9, 2024
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Thanks @fraricci |
hrushikesh-s
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Nov 16, 2024
* start writing fe wflow * added makers and analysis job * added schema for polarization data * order interpolation outputs * fix typing * fix nimages * fix polarization_analysis variable * fix polarization_analysis variable * structure interpolation as flow * fixing the connections between jobs, testing replace arg in Responce * TaskDocument to dict * Fixing polarization analysis and document * tests added; fix PolarizationDocument; some doc * some doc lines * pre-commit fixes * TaskDocument to TaskDoc * more more little improvements * pre-commit fix * suggestions from Alex implemented * uuid, job_dirs added to Pol Doc * update tests * create output dict with uuid outside pol_analysis job * fix typo * remove kspacing from incar, add kpoints test inputs * start writing fe wflow * syncing to recent upstream * added schema for polarization data * order interpolation outputs * fix typing * fix nimages * fix polarization_analysis variable * fix polarization_analysis variable * structure interpolation as flow * fixing the connections between jobs, testing replace arg in Responce * TaskDocument to dict * Fixing polarization analysis and document * tests added; fix PolarizationDocument; some doc * more more little improvements * some doc lines * pre-commit fixes * TaskDocument to TaskDoc * pre-commit fix * suggestions from Alex implemented * uuid, job_dirs added to Pol Doc * update tests * create output dict with uuid outside pol_analysis job * fix typo * remove kspacing from incar, add kpoints test inputs * fix mistake in merging * some manual typing fix * fix prev_dir in BaseVaspMaker.make() * fix test * passing interp_structures instead of a path * fixing variable name in flow * added write_additional_data; nimages correspond to # of interp structs * fixed write_additional_data file * update pol norm value * regenerate test files * update energy value * additional tests
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Porting the ferroelectric workflow from atomate to atomate2.
This is a second pull request, since the first one #196 got broken in some way.