Révision d566f8e6
| b/modules/calculation.py | ||
|---|---|---|
| 121 | 121 |
import numpy as np |
| 122 | 122 |
from pymatgen.io.vasp.inputs import Incar |
| 123 | 123 |
|
| 124 |
from modules.utilities import check_bak |
|
| 125 |
|
|
| 126 | 124 |
mand_files = ["INCAR", "KPOINTS", "POTCAR"] |
| 127 | 125 |
# Check that there are many specified files |
| 128 | 126 |
if not isinstance(inp_files, list) and all(isinstance(inp_file, str) |
| ... | ... | |
| 155 | 153 |
os.mkdir(subdir) |
| 156 | 154 |
for inp_file in inp_files: |
| 157 | 155 |
file_name = inp_file.split("/")[-1]
|
| 158 |
if file_name == "INCAR":
|
|
| 156 |
if "INCAR" in file_name:
|
|
| 159 | 157 |
incar.write_file(subdir+"INCAR") |
| 160 | 158 |
elif "KPOINTS" in file_name and "KPOINTS" != file_name: |
| 161 | 159 |
copy(inp_file, subdir+"KPOINTS") |
Formats disponibles : Unified diff