schrodinger.application.matsci.qeschema.qeschema.cards module¶
Conversion functions for Quantum Espresso cards.
- schrodinger.application.matsci.qeschema.qeschema.cards.get_atomic_species_card(name, **kwargs)¶
Convert XML data to ATOMIC_SPECIES card
- Parameters
name – Card name
kwargs – Dictionary with converted data from XML file
- Returns
List of strings
- schrodinger.application.matsci.qeschema.qeschema.cards.get_positions_units(item)¶
Read different type of positions and return them together with units.
- Parameters
item – Data item
- Returns
Atomic positions dict and unit, empty dict and None if not found
- schrodinger.application.matsci.qeschema.qeschema.cards.get_atomic_positions_cell_card(name, **kwargs)¶
Convert XML data to ATOMIC_POSITIONS card
- Parameters
name – Card name
kwargs – Dictionary with converted data from XML file
- Returns
List of strings
- schrodinger.application.matsci.qeschema.qeschema.cards.get_atomic_constraints_card(name, **kwargs)¶
Convert XML data to CONSTRAINTS card
- Parameters
name – Card name
kwargs – Dictionary with converted data from XML file
- Returns
List of strings
- schrodinger.application.matsci.qeschema.qeschema.cards.get_k_points_card(name, **kwargs)¶
Convert XML data to K_POINTS card
- Parameters
name – Card name
kwargs – Dictionary with converted data from XML file
- Returns
List of strings
- schrodinger.application.matsci.qeschema.qeschema.cards.get_atomic_forces_card(name, **kwargs)¶
Convert XML data to ATOMIC_FORCES card
- Parameters
name – Card name
kwargs – Dictionary with converted data from XML file
- Returns
List of strings
- schrodinger.application.matsci.qeschema.qeschema.cards.get_cell_parameters_card(name, **kwargs)¶
Convert XML data to CELL_PARAMETERS card
- Parameters
name – Card name
kwargs – Dictionary with converted data from XML file
- Returns
List of strings
- schrodinger.application.matsci.qeschema.qeschema.cards.get_hubbard_card(name, **kwargs)¶
Generate HUBBARD card.
- Parameters
name (str) – parameter name
kwargs – related input data
- Return type
list
- Returns
a list of HUBBARD card lines
- schrodinger.application.matsci.qeschema.qeschema.cards.get_qpoints_card(name, **kwargs)¶
- schrodinger.application.matsci.qeschema.qeschema.cards.get_nat_todo_card(name, **kwargs)¶
- schrodinger.application.matsci.qeschema.qeschema.cards.get_climbing_images(name, **kwargs)¶
- schrodinger.application.matsci.qeschema.qeschema.cards.get_neb_images_positions_card(name, **kwargs)¶
Extract atomic positions for each image provided in engine with an atomic_structure element
- Parameters
name – Card name
kwargs – List of dictionaries each containing an atomic_structure element.
- Returns
List of lines
- schrodinger.application.matsci.qeschema.qeschema.cards.get_neb_cell_parameters_card(name, **kwargs)¶
Extract cell parameter from the first of the atomic_structure elements provided in engine
- Parameters
name – card name
kwargs – list of the atomic_structure dictionaries translate for xml element engine
- Returns
list of text lines for the cell parameters card
- schrodinger.application.matsci.qeschema.qeschema.cards.get_neb_atomic_forces_card(name, **kwargs)¶