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一些小修改

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koko
2025-11-19 12:23:17 +08:00
parent 95d719cc1e
commit 80ae03c8c1
25 changed files with 2291 additions and 17 deletions
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4
dpgen/plus.py
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@@ -147,5 +147,5 @@ def make_pnma_poscar_from_cif(cif_path: str,
print(f"写出 {out_poscar}；总原子数 = {len(s)}；组成 = {comp}")
if __name__=="__main__":
# make_model3_poscar_from_cif("data/P3ma/model3.cif","data/P3ma/supercell_model4.poscar")
make_pnma_poscar_from_cif("data/Pnma/origin.cif","data/Pnma/supercell_pnma.poscar",seed=42)
# make_model3_poscar_from_cif("raw/P3ma/model3.cif","raw/P3ma/supercell_model4.poscar")
make_pnma_poscar_from_cif("data/Pnma/origin.cif","raw/Pnma/supercell_pnma.poscar",seed=42)