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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed May 30, 2024
1 parent 20b3480 commit bbe0fc5
Showing 1 changed file with 7 additions and 2 deletions.
9 changes: 7 additions & 2 deletions dpgen/data/gen.py
Original file line number Diff line number Diff line change
Expand Up @@ -754,14 +754,19 @@ def pert_scaled(jdata):
os.chdir(cwd)

### Construct the perturbation command
python_exec = os.path.join(os.path.dirname(__file__), "tools", "create_random_disturb.py")
python_exec = os.path.join(
os.path.dirname(__file__), "tools", "create_random_disturb.py"
)
fp_style = "vasp"
poscar_name = "POSCAR"
if jdata["init_fp_style"] == "ABACUS":
fp_style = "abacus"
poscar_name = "STRU"

pert_cmd = sys.executable + f" {python_exec} -etmax {pert_box} -ofmt {fp_style} {poscar_name} {pert_numb} {pert_atom} > /dev/null"
pert_cmd = (
sys.executable
+ f" {python_exec} -etmax {pert_box} -ofmt {fp_style} {poscar_name} {pert_numb} {pert_atom} > /dev/null"
)

### Loop over each system and scale
for ii in sys_pe:
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