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Draft: Starting exposing A,B,C and the cosines to PWDocument generated inputs #11

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Draft: Starting exposing A,B,C and the cosines to PWDocument generated inputs #11

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2c12b69
implements the writing of ibrav in qeschema
pietrodelugas Apr 21, 2021
cfa6407
first version of the lattice utilities
pietrodelugas Aug 31, 2021
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2 changes: 2 additions & 0 deletions qeschema/cards.py
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Original file line number Diff line number Diff line change
Expand Up @@ -234,6 +234,8 @@ def get_cell_parameters_card(name, **kwargs):
logger.error("Missing required arguments when building CELL_PARAMETERS card!")
return []
# Add cell parameters card
if atomic_structure.get('@bravais_index'):
return []
cells = atomic_structure.get('cell', {})
if cells:
lines = ['%s bohr' % name]
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2 changes: 1 addition & 1 deletion qeschema/converters.py
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Expand Up @@ -325,7 +325,7 @@ class PwInputConverter(RawInputConverter):
'atomic_structure': {
'@nat': 'SYSTEM[nat]',
'$': [
('SYSTEM[ibrav]', options.set_ibrav_to_zero, None),
('SYSTEM[ibrav]', options.get_ibrav, None),
("ATOMIC_POSITIONS", cards.get_atomic_positions_cell_card, None),
("CELL_PARAMETERS", cards.get_cell_parameters_card, None)
],
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