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Fix: resolve undefined variable and early termination in aveElecStatPot.py #7640

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Merged
mohanchen merged 1 commit into from
Jul 15, 2026
Merged

Fix: resolve undefined variable and early termination in aveElecStatPot.py #7640

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24 changes: 16 additions & 8 deletions tools/02_postprocessing/average_pot/aveElecStatPot.py
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Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,10 @@
import matplotlib.pyplot as plt
from scipy.interpolate import interp1d

input_file = None
output_file = None
output_png = None

current_dir = os.getcwd()

if os.path.exists(os.path.join(current_dir, "ElecStaticPot.cube")):
Expand All @@ -15,16 +19,20 @@
dir_path = os.path.join(current_dir, dir_name)

if os.path.isdir(dir_path) and dir_name.startswith("OUT."):
input_file = os.path.join(dir_path, "ElecStaticPot.cube")
output_file = os.path.join(dir_path, "ElecStaticPot_AVE")
output_png = os.path.join(dir_path, "ElecStaticPot-vs-Z.png")
if os.path.exists(input_file):
candidate_file = os.path.join(dir_path, "ElecStaticPot.cube")
if os.path.exists(candidate_file):
input_file = candidate_file
output_file = os.path.join(dir_path, "ElecStaticPot_AVE")
output_png = os.path.join(dir_path, "ElecStaticPot-vs-Z.png")
print(f"Processeding: {input_file}")
break
else:
print(f"File does not exist: {input_file}")
sys.exit()


if input_file is None:
print("Error: 'ElecStaticPot.cube' was not found in the current directory or any 'OUT.*' subdirectories.", file=sys.stderr)
print("Please check if ABACUS has completed successfully with 'out_pot' enabled (e.g., set to 2).", file=sys.stderr)
sys.exit(1)


with open(input_file, 'r') as inpt:
temp = inpt.readlines()

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