Révision e7d9c7e8 modules/formats.py
b/modules/formats.py | ||
---|---|---|
174 | 174 |
chemical symbols. |
175 | 175 |
@return: list of collection-of-atoms objects. (rdkit.Mol, ase.Atoms, etc.) |
176 | 176 |
""" |
177 |
|
|
177 |
from glob import glob |
|
178 | 178 |
atoms_list = [] |
179 | 179 |
for conf in conf_list: |
180 | 180 |
if code == 'cp2k': |
181 |
read_coords_cp2k(conf) |
|
181 |
read_coords_cp2k(glob(f"{run_type}/{conf}/*-1.restart")[0], |
|
182 |
spec_atms) |
|
182 | 183 |
|
183 | 184 |
return atoms_list |
184 | 185 |
|
Formats disponibles : Unified diff