Révision 5261a07f modules/dos_input.py
| b/modules/dos_input.py | ||
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| 87 | 87 |
""" |
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# 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 " \ |
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| 91 | 91 |
"numbers separated by ',' ';' or ' '." \ |
| 92 | 92 |
"\nThey can be grouped in parentheses-like enclosers: '()', " \ |
| 93 | 93 |
"'[]' or {}. Nested groups are not allowed. \n" \
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| ... | ... | |
| 501 | 501 |
return max_helic_angle |
| 502 | 502 |
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| 503 | 503 |
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def get_select_magns(): |
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select_magns_vals = ['energy', 'moi'] |
| 508 | 506 |
select_magns_str = dos_inp.get('Screening', 'select_magns',
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| ... | ... | |
| 563 | 561 |
def get_set_angles(): |
| 564 | 562 |
set_vals = ['euler', 'chemcat'] |
| 565 | 563 |
check_expect_val(dos_inp.get('Screening', 'set_angles').lower(), set_vals)
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set_angles = dos_inp.get('Screening', 'set_angles', fallback='euler').lower()
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set_angles = dos_inp.get('Screening', 'set_angles',
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fallback='euler').lower() |
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return set_angles |
| 568 | 567 |
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| 569 | 568 |
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| ... | ... | |
| 781 | 780 |
inp_vars['min_coll_height'] = get_min_coll_height() |
| 782 | 781 |
cart_axes = [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0], |
| 783 | 782 |
[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]] |
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if inp_vars['min_coll_height'] is not False and \
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inp_vars['surf_norm_vect'].tolist() not in cart_axes: |
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if inp_vars['min_coll_height'] is not False \ |
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and inp_vars['surf_norm_vect'].tolist() not in cart_axes:
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| 786 | 785 |
logger.warning("'min_coll_height' option is only implemented for "
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"'surf_norm_vect' to be one of the x, y or z axes.") |
| 788 | 787 |
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