Révision 07edc24f
| b/modules/calculation.py | ||
|---|---|---|
| 182 | 182 |
os.mkdir(run_type) |
| 183 | 183 |
|
| 184 | 184 |
# Prepare directories and files for relevant code. |
| 185 |
input_files = {'isolated': 'isol_inp_file', 'screening': 'screen_inp_file',
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|
| 186 |
'refinement': 'refine_inp_file', } |
|
| 185 | 187 |
if inp_vars['code'] == 'cp2k': |
| 186 |
if run_type == 'isolated': |
|
| 187 |
prep_cp2k(inp_vars['isol_inp_file'], run_type, atms_list, |
|
| 188 |
inp_vars['project_name']) |
|
| 189 |
elif run_type == 'screening': |
|
| 190 |
prep_cp2k(inp_vars['screen_inp_file'], run_type, atms_list, |
|
| 191 |
inp_vars['project_name']) |
|
| 192 |
elif run_type == 'refinement': |
|
| 193 |
prep_cp2k(inp_vars['refine_inp_file'], run_type, atms_list, |
|
| 194 |
inp_vars['project_name']) |
|
| 188 |
prep_cp2k(inp_vars[input_files[run_type]], run_type, atms_list, |
|
| 189 |
inp_vars['project_name']) |
|
| 195 | 190 |
# elif: inp_vars['code'] == 'Other codes here' |
| 196 | 191 |
|
| 197 | 192 |
# Submit/run Jobs |
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