Révision 03fab2dd modules/dos_input.py
| b/modules/dos_input.py | ||
|---|---|---|
| 187 | 187 |
return True |
| 188 | 188 |
|
| 189 | 189 |
|
| 190 |
def check_inp_file(inp_file, code): |
|
| 191 |
if code == 'cp2k': |
|
| 192 |
from pycp2k import CP2K |
|
| 193 |
cp2k = CP2K() |
|
| 194 |
try_command(cp2k.parse, |
|
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[(UnboundLocalError, "Invalid CP2K input file")], inp_file) |
|
| 196 |
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|
| 190 | 198 |
def get_run_type(): |
| 191 | 199 |
isolated, screening, refinement = (False, False, False) |
| 192 | 200 |
run_type_vals = ['isolated', 'screening', 'refinement', 'adsorption', |
| ... | ... | |
| 576 | 584 |
logger.error(no_opt_err % (opt, 'Isolated')) |
| 577 | 585 |
raise NoOptionError(opt, 'Isolated') |
| 578 | 586 |
return_vars['isol_inp_file'] = get_isol_inp_file() |
| 587 |
check_inp_file(return_vars['isol_inp_file'], return_vars['code']) |
|
| 579 | 588 |
return_vars['molec_file'] = get_molec_file() |
| 580 | 589 |
|
| 581 | 590 |
# Facultative options (Default/Fallback value present) |
Formats disponibles : Unified diff