Révision f8c4eafe modules/calculation.py
| b/modules/calculation.py | ||
|---|---|---|
| 19 | 19 |
f"{new_name}")
|
| 20 | 20 |
|
| 21 | 21 |
|
| 22 |
def prep_cp2k(inp_file, run_type, atms_list): |
|
| 22 |
def prep_cp2k(inp_file, run_type, atms_list): # TODO name to PROJECT_NAME
|
|
| 23 | 23 |
"""Prepares the directories to run isolated calculation with CP2K. |
| 24 | 24 |
|
| 25 | 25 |
@param inp_file: CP2K Input file to run the calculations with. |
| ... | ... | |
| 131 | 131 |
if inp_vars['batch_q_sys'] == 'sge': |
| 132 | 132 |
sub_sge(run_type, inp_vars['subm_script'], inp_vars['max_qw'], |
| 133 | 133 |
inp_vars['project_name']) |
| 134 |
elif inp_vars['batch_q_sys'] == 'lsf': # TODO implement lsf |
|
| 134 |
elif inp_vars['batch_q_sys'] == 'lsf': # TODO implement lsf
|
|
| 135 | 135 |
sub_lsf(run_type, inp_vars['subm_script'], inp_vars['max_qw'], |
| 136 | 136 |
inp_vars['project_name']) |
| 137 | 137 |
elif inp_vars['batch_q_sys'] == 'local': # TODO implement local |
| 138 |
pass # run_local |
|
| 138 |
pass # run_local
|
|
| 139 | 139 |
elif inp_vars['batch_q_sys'] == 'none': |
| 140 | 140 |
pass |
Formats disponibles : Unified diff