Révision a7128ce1
| b/modules/dos_input.py | ||
|---|---|---|
| 67 | 67 |
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| 68 | 68 |
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| 69 | 69 |
def str2lst(cmplx_str, func=int): # TODO: enable deeper level of nested lists |
| 70 |
# TODO Treat all-enclosing parenthesis as a list instead of list of lists. |
|
| 70 | 71 |
"""Converts a string of integers, and groups of them, to a list. |
| 71 | 72 |
|
| 72 | 73 |
Keyword arguments: |
| ... | ... | |
| 85 | 86 |
""" |
| 86 | 87 |
|
| 87 | 88 |
# Checks |
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error_msg = "Function argument should be a str,sequence of integer " \ |
|
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error_msg = "Function argument should be a str, sequence of integer " \
|
|
| 89 | 90 |
"numbers separated by ',' ';' or ' '." \ |
| 90 | 91 |
"\nThey can be grouped in parentheses-like enclosers: '()', " \ |
| 91 | 92 |
"'[]' or {}. Nested groups are not allowed. \n" \
|
| ... | ... | |
| 159 | 160 |
[(UnboundLocalError, "Invalid CP2K input file")], inp_file) |
| 160 | 161 |
|
| 161 | 162 |
|
| 163 |
# Global |
|
| 164 |
|
|
| 162 | 165 |
def get_run_type(): |
| 163 | 166 |
isolated, screening, refinement = (False, False, False) |
| 164 | 167 |
run_type_vals = ['isolated', 'screening', 'refinement', 'adsorption', |
| ... | ... | |
| 274 | 277 |
return special_atoms |
| 275 | 278 |
|
| 276 | 279 |
|
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# Isolated |
|
| 281 |
|
|
| 277 | 282 |
def get_isol_inp_file(): |
| 278 | 283 |
isol_inp_file = dos_inp.get('Isolated', 'isol_inp_file')
|
| 279 | 284 |
if not os.path.isfile(isol_inp_file): |
| ... | ... | |
| 328 | 333 |
return min_confs |
| 329 | 334 |
|
| 330 | 335 |
|
| 336 |
# Screening |
|
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|
|
| 331 | 338 |
def get_screen_inp_file(): |
| 332 | 339 |
screen_inp_file = dos_inp.get('Screening', 'screen_inp_file')
|
| 333 | 340 |
if not os.path.isfile(screen_inp_file): |
| ... | ... | |
| 527 | 534 |
return try_disso |
| 528 | 535 |
|
| 529 | 536 |
|
| 530 |
def get_refine_inp_file(): |
|
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# Refinement |
|
| 538 |
|
|
| 539 |
def get_refine_inp_file(): # TODO if not specified try isol_inp_file. |
|
| 531 | 540 |
refine_inp_file = dos_inp.get('Refinement', 'refine_inp_file')
|
| 532 | 541 |
if not os.path.isfile(refine_inp_file): |
| 533 | 542 |
logger.error(f'File {refine_inp_file} not found')
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