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Merged
davidkastner merged 1 commit into from
Sep 13, 2025
Merged

Switch to Hirshfeld as default charge scheme #89

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9 changes: 6 additions & 3 deletions qp/analyze/multiwfn.py
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Original file line number Diff line number Diff line change
Expand Up @@ -54,7 +54,7 @@ def iterate_qm_output(pdb_all, method, base_output_dir, multiwfn_path, settings_
# Copy the atmrad dir and settings.ini into the current working directory
atmrad_dest_path = os.path.join(scr_dir_path, 'atmrad/')
if not os.path.exists(atmrad_dest_path):
shutil.copytree(atmrad_path, atmrad_dest_path)
shutil.copytree(atmrad_path, atmrad_dest_path, dirs_exist_ok=True)

settings_ini_dest_path = os.path.join(scr_dir_path, 'settings.ini')
shutil.copy(settings_ini_path, settings_ini_dest_path)
Expand All @@ -71,8 +71,11 @@ def iterate_qm_output(pdb_all, method, base_output_dir, multiwfn_path, settings_
if molden_files:
molden_file = os.path.basename(molden_files[0])
task_function(scr_dir_path, molden_file, multiwfn_path, charge_scheme)
shutil.rmtree('atmrad/') # Delete the atmrad directory when done
os.remove('settings.ini') # Delete the settings.ini file when done
shutil.rmtree('atmrad/', ignore_errors=True)
try:
os.remove('settings.ini')
except FileNotFoundError:
pass
else:
print(f"> WARNING: No molden file in {scr_dir_path}")
os.chdir(original_dir)
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2 changes: 1 addition & 1 deletion qp/cli.py
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Original file line number Diff line number Diff line change
Expand Up @@ -344,7 +344,7 @@ def analyze(config):
calc_charge_schemes = config_data.get('calc_charge_schemes', False)
calc_dipole = config_data.get('calc_dipole', False)
multiwfn_path = config_data.get('multiwfn_path', 'Multiwfn')
charge_scheme = config_data.get('charge_scheme', 'Hirshfeld-I')
charge_scheme = config_data.get('charge_scheme', 'Hirshfeld')
input = config_data.get('input', [])
output = config_data.get('output_dir', '')
center_yaml_residues = config_data.get('center_residues', [])
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