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Add support for jdftx YAML files in pyproject.toml #4

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Merged
shyuep merged 3 commits into from
Mar 3, 2026
Merged

Add support for jdftx YAML files in pyproject.toml #4

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575222c
Add support for jdftx YAML files in pyproject.toml
cote3804 Mar 2, 2026
31e4456
pre-commit auto-fixes
pre-commit-ci[bot] Mar 2, 2026
4d07858
Merge branch 'main' into main
shyuep Mar 3, 2026
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1 change: 1 addition & 0 deletions pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -139,6 +139,7 @@ include = ["pymatgen", "pymatgen.*"]
"pymatgen.io.vasp" = ["*.json", "*.json.bz2", "*.json.gz", "*.yaml"]
"pymatgen.io.feff" = ["*.yaml"]
"pymatgen.io.cp2k" = ["*.yaml"]
"pymatgen.io.jdftx" = ["*.yaml"]
"pymatgen.command_line" = ["*"]
"pymatgen.util" = ["*.json", "structures/*.json"]
"pymatgen.io.lammps" = ["CoeffsDataType.yaml", "templates/*.template"]
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2 changes: 1 addition & 1 deletion src/pymatgen/util/structures/BaNiO3.json
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@@ -1 +1 @@
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.72260255,0.0,0.0],[-2.86130127,4.95591918,0.0],[0.0,0.0,4.82718438]],"pbc":[true,true,true],"a":5.72260255,"b":5.7226025439825445,"c":4.82718438,"alpha":90.0,"beta":90.0,"gamma":119.99999997697876,"volume":136.90259709894067},"properties":{},"sites":[{"species":[{"element":"O","occu":1}],"abc":[0.85365071,0.14634869,0.23809598],"properties":{},"label":"O","xyz":[4.466356037295475,0.7252922797388743,1.1493331955967925]},{"species":[{"element":"O","occu":1}],"abc":[0.70730251,0.85365161,0.73809547],"properties":{},"label":"O","xyz":[1.6050567115168564,4.23062838703688,3.5629229237327587]},{"species":[{"element":"O","occu":1}],"abc":[0.14634869,0.29269739,0.73809547],"properties":{},"label":"O","xyz":[-2.7149525657709833e-8,1.4505846090369403,3.5629229237327587]},{"species":[{"element":"O","occu":1}],"abc":[0.8536501,0.70730089,0.23809598],"properties":{},"label":"O","xyz":[2.861299304238625,3.5053260467820704,1.1493331955967925]},{"species":[{"element":"O","occu":1}],"abc":[0.1463491,0.85365161,0.73809547],"properties":{},"label":"O","xyz":[-1.6050567029803393,4.23062838703688,3.5629229237327587]},{"species":[{"element":"O","occu":1}],"abc":[0.2926973,0.14634869,0.23809598],"properties":{},"label":"O","xyz":[1.2562426227982788,0.7252922797388743,1.1493331955967925]},{"species":[{"element":"Ni","occu":1}],"abc":[0.0,0.0,0.48842084],"properties":{},"label":"Ni","xyz":[0.0,0.0,2.3576974497144794]},{"species":[{"element":"Ni","occu":1}],"abc":[0.0,0.0,0.98842238],"properties":{},"label":"Ni","xyz":[0.0,0.0,4.771297073578425]},{"species":[{"element":"Ba","occu":1}],"abc":[0.66666671,0.33333411,0.74979249],"properties":{},"label":"Ba","xyz":[2.8612993023687907,1.65197690909723,3.619386595969307]},{"species":[{"element":"Ba","occu":1}],"abc":[0.3333331,0.66666619,0.24979095],"properties":{},"label":"Ba","xyz":[3.194634385796414e-8,3.3039437576785247,1.2057869721053611]}]}
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.72260255,0.0,0.0],[-2.86130127,4.95591918,0.0],[0.0,0.0,4.82718438]],"pbc":[true,true,true],"a":5.72260255,"b":5.7226025439825445,"c":4.82718438,"alpha":90.0,"beta":90.0,"gamma":119.99999997697876,"volume":136.90259709894067},"properties":{},"sites":[{"species":[{"element":"O","occu":1}],"abc":[0.85365071,0.14634869,0.23809598],"properties":{},"label":"O","xyz":[4.466356037295475,0.7252922797388743,1.1493331955967925]},{"species":[{"element":"O","occu":1}],"abc":[0.70730251,0.85365161,0.73809547],"properties":{},"label":"O","xyz":[1.6050567115168564,4.23062838703688,3.5629229237327587]},{"species":[{"element":"O","occu":1}],"abc":[0.14634869,0.29269739,0.73809547],"properties":{},"label":"O","xyz":[-2.7149525657709833e-8,1.4505846090369403,3.5629229237327587]},{"species":[{"element":"O","occu":1}],"abc":[0.8536501,0.70730089,0.23809598],"properties":{},"label":"O","xyz":[2.861299304238625,3.5053260467820704,1.1493331955967925]},{"species":[{"element":"O","occu":1}],"abc":[0.1463491,0.85365161,0.73809547],"properties":{},"label":"O","xyz":[-1.6050567029803393,4.23062838703688,3.5629229237327587]},{"species":[{"element":"O","occu":1}],"abc":[0.2926973,0.14634869,0.23809598],"properties":{},"label":"O","xyz":[1.2562426227982788,0.7252922797388743,1.1493331955967925]},{"species":[{"element":"Ni","occu":1}],"abc":[0.0,0.0,0.48842084],"properties":{},"label":"Ni","xyz":[0.0,0.0,2.3576974497144794]},{"species":[{"element":"Ni","occu":1}],"abc":[0.0,0.0,0.98842238],"properties":{},"label":"Ni","xyz":[0.0,0.0,4.771297073578425]},{"species":[{"element":"Ba","occu":1}],"abc":[0.66666671,0.33333411,0.74979249],"properties":{},"label":"Ba","xyz":[2.8612993023687907,1.65197690909723,3.619386595969307]},{"species":[{"element":"Ba","occu":1}],"abc":[0.3333331,0.66666619,0.24979095],"properties":{},"label":"Ba","xyz":[3.194634385796414e-8,3.3039437576785247,1.2057869721053611]}]}