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Ferroelectric Workflow 2 #1012

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merged 67 commits into from
Oct 15, 2024
Merged

Ferroelectric Workflow 2 #1012

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2d1cad7
start writing fe wflow
fraricci Oct 28, 2022
b6383c7
added makers and analysis job
fraricci Oct 30, 2022
1077d32
added schema for polarization data
fraricci Oct 31, 2022
7bd4ee6
order interpolation outputs
fraricci Oct 31, 2022
00f1d9c
fix typing
fraricci Oct 31, 2022
0b3e97f
fix nimages
fraricci Oct 31, 2022
d31fc26
fix polarization_analysis variable
fraricci Oct 31, 2022
8b129db
fix polarization_analysis variable
fraricci Oct 31, 2022
9c99eda
structure interpolation as flow
fraricci Nov 1, 2022
4a783c3
fixing the connections between jobs, testing replace arg in Responce
fraricci Nov 1, 2022
ca67efe
TaskDocument to dict
fraricci Nov 1, 2022
149b012
Fixing polarization analysis and document
fraricci Nov 2, 2022
b5643fc
tests added; fix PolarizationDocument; some doc
fraricci Jan 11, 2023
9ea3fc8
some doc lines
fraricci Jan 11, 2023
dabc3f1
Merge branch 'fe_wflow' of https://github.com/fraricci/atomate2 into …
fraricci Jan 11, 2023
72681b4
Merge remote-tracking branch 'upstream/main' into fe_wflow
fraricci Mar 21, 2023
6f38ab8
Merge branch 'materialsproject:main' into fe_wflow
fraricci Mar 21, 2023
ebe61fa
Merge branch 'fe_wflow' of https://github.com/fraricci/atomate2 into …
fraricci Mar 21, 2023
f6008b9
pre-commit fixes
fraricci Mar 21, 2023
e48df6d
TaskDocument to TaskDoc
fraricci Mar 21, 2023
c90cdc6
more more little improvements
fraricci Mar 21, 2023
828ac81
Merge branch 'fe_wflow' of https://github.com/fraricci/atomate2 into …
fraricci Mar 21, 2023
36ddbc0
pre-commit fix
fraricci Mar 21, 2023
4e731a9
suggestions from Alex implemented
fraricci Aug 25, 2023
573fc99
uuid, job_dirs added to Pol Doc
fraricci Aug 25, 2023
9386f95
update tests
fraricci Aug 25, 2023
75ae38d
create output dict with uuid outside pol_analysis job
fraricci Oct 27, 2023
7ba02ff
fix typo
fraricci Oct 7, 2024
a0e325d
remove kspacing from incar, add kpoints test inputs
fraricci Oct 7, 2024
47935f8
start writing fe wflow
fraricci Oct 28, 2022
f54c1f1
syncing to recent upstream
fraricci Oct 30, 2022
f6ea796
added schema for polarization data
fraricci Oct 31, 2022
a26e747
order interpolation outputs
fraricci Oct 31, 2022
9651a02
fix typing
fraricci Oct 31, 2022
656e184
fix nimages
fraricci Oct 31, 2022
3f0a056
fix polarization_analysis variable
fraricci Oct 31, 2022
d404cde
fix polarization_analysis variable
fraricci Oct 31, 2022
73c1403
structure interpolation as flow
fraricci Nov 1, 2022
f223527
fixing the connections between jobs, testing replace arg in Responce
fraricci Nov 1, 2022
3fa29ad
TaskDocument to dict
fraricci Nov 1, 2022
a2ebcf2
Fixing polarization analysis and document
fraricci Nov 2, 2022
ad84152
tests added; fix PolarizationDocument; some doc
fraricci Jan 11, 2023
a898875
more more little improvements
fraricci Mar 21, 2023
c676d12
some doc lines
fraricci Jan 11, 2023
37ff910
pre-commit fixes
fraricci Mar 21, 2023
eb31848
TaskDocument to TaskDoc
fraricci Mar 21, 2023
ba74c86
pre-commit fix
fraricci Mar 21, 2023
46c9220
suggestions from Alex implemented
fraricci Aug 25, 2023
0ec1aa1
uuid, job_dirs added to Pol Doc
fraricci Aug 25, 2023
2845a8c
update tests
fraricci Aug 25, 2023
304af0f
create output dict with uuid outside pol_analysis job
fraricci Oct 27, 2023
04b557e
fix typo
fraricci Oct 7, 2024
f785ae4
remove kspacing from incar, add kpoints test inputs
fraricci Oct 7, 2024
0aa622e
fix mistake in merging
fraricci Oct 7, 2024
e5a815f
Merge branch 'fe_wflow' of https://github.com/fraricci/atomate2 into …
fraricci Oct 7, 2024
42ecb2e
some manual typing fix
fraricci Oct 8, 2024
36c9b06
fix prev_dir in BaseVaspMaker.make()
fraricci Oct 8, 2024
ebc6a39
fix test
fraricci Oct 8, 2024
85321a1
passing interp_structures instead of a path
fraricci Oct 9, 2024
5d6f10c
fixing variable name in flow
fraricci Oct 9, 2024
19e9942
added write_additional_data; nimages correspond to # of interp structs
fraricci Oct 9, 2024
1c5cc3c
fixed write_additional_data file
fraricci Oct 9, 2024
cb94074
update pol norm value
fraricci Oct 9, 2024
f0b71ee
regenerate test files
fraricci Oct 9, 2024
dc57af4
Merge branch 'fe_wflow2' of https://github.com/fraricci/atomate2 into…
fraricci Oct 9, 2024
b92eca1
update energy value
fraricci Oct 9, 2024
6c14ea6
additional tests
fraricci Oct 9, 2024
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2 changes: 1 addition & 1 deletion src/atomate2/vasp/jobs/ferroelectric.py
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Original file line number Diff line number Diff line change
Expand Up @@ -139,7 +139,7 @@ def add_interpolation_flow(
outputs = {}

for i, interp_structure in enumerate(interp_structures[1:-1]):
lcalcpol_maker.write_additional_data[""] = {
lcalcpol_maker.write_additional_data["structures:json"] = {
"st_polar": interp_structures[0],
"st_nonpolar": interp_structures[-1],
"st_interp_idx": i + 1,
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