PTEROSOR/QuAcK
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absolute path for bench

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This commit is contained in:
AbdAmmar 2024-08-30 20:38:00 +02:00
parent 2c312cfc57
commit a44839e67d
1 changed files with 6 additions and 5 deletions
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11
tests/lunch_bench.py
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@ -60,7 +60,7 @@ parser.add_argument(
parser.add_argument( parser.add_argument(
'-t', '--thresh', '-t', '--thresh',
type=float, type=float,
default=1e-8, default=1e-7,
help='Threshold for acceptable difference (default: 1e-8)' help='Threshold for acceptable difference (default: 1e-8)'
) )
@ -101,13 +101,14 @@ class Quack_Job:
def prep_inp(self): def prep_inp(self):
# geometry # geometry
generate_xyz(self.geom, filename="{}.xyz".format(self.mol)) generate_xyz(self.geom, filename="{}/mol/{}.xyz".format(quack_root, self.mol))
# input files # input files
for inp in ["methods", "options"]: for inp in ["methods", "options"]:
inp_file = "{}.{}".format(inp, self.methd.upper()) inp_file = "{}.{}".format(inp, self.methd.upper())
if os.path.exists("inp/{}".format(inp_file)): if os.path.exists("inp/{}".format(inp_file)):
shutil.copy("inp/{}".format(inp_file), "../mol/{}".format(inp_file)) shutil.copy("{}/tests/inp/{}".format(quack_root, inp_file),
"{}/input/{}".format(quack_root, inp))
else: else:
print_col("File 'inp/{}' does not exist.".format(inp_file), "red") print_col("File 'inp/{}' does not exist.".format(inp_file), "red")
sys.exit(1) sys.exit(1)
@ -184,10 +185,10 @@ class Quack_Job:
print_col(f" ☹️ {key}: ❌ {data_ref[key]} ≠ {data_new[key]}", "red") print_col(f" ☹️ {key}: ❌ {data_ref[key]} ≠ {data_new[key]}", "red")
except FileNotFoundError: except FileNotFoundError:
print_col(f"Error: The file '{filepath}' does not exist.", "red") print_col(f"Error: The file '{filepath}' does not exist.", "red")
sys.exist(1) sys.exit(1)
except Exception as e: except Exception as e:
print_col(f"An error occurred: {str(e)}", "red") print_col(f"An error occurred: {str(e)}", "red")
sys.exist(1) sys.exit(1)
# --- # ---