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Fix: widen the range of support on STRU file of Molden interface #5388

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merged 2 commits into from
Nov 1, 2024
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Fix: widen the range of support on STRU file of Molden interface #5388

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ed48b52
Fix: widen the range of support on STRU file of Molden interface
kirk0830 Nov 1, 2024
6a28377
minor fix
kirk0830 Nov 1, 2024
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6 changes: 4 additions & 2 deletions tools/molden/molden.py
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Original file line number Diff line number Diff line change
Expand Up @@ -905,7 +905,8 @@ def moldengen(folder: str, ndigits=3, ngto=7, rel_r=2, fmolden="ABACUS.molden"):
import numpy as np

files = os.listdir(folder)
assert ("STRU" in files) and ("INPUT" in files) and ("KPT" in files)
assert ("STRU" in files) and ("INPUT" in files) and ("KPT" in files),\
"STRU, INPUT, KPT files are required in the folder."
cwd = os.path.abspath(os.getcwd())
os.chdir(folder)
####################
Expand Down Expand Up @@ -938,7 +939,8 @@ def moldengen(folder: str, ndigits=3, ngto=7, rel_r=2, fmolden="ABACUS.molden"):
elif stru['coord_type'] == "Direct": # in fractional coordinates
vec = np.array(stru['lat']['vec']) * stru['lat']['const']
coords = np.dot(coords, vec)
elif stru['coord_type'] == "Cartesian_Angstrom":
elif stru['coord_type'].startswith("Cartesian_angstrom"):
# including *_center_xy, *_center_z, *_center_xyz, ... cases
coords *= 0.529177249
else:
raise NotImplementedError(f"Unknown coordinate type {stru['coord_type']}")
Expand Down