schrodinger.application.matsci.qexsd.qespresso.cards module

Conversion functions for Quantum Espresso cards.

schrodinger.application.matsci.qexsd.qespresso.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.qexsd.qespresso.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.qexsd.qespresso.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.qexsd.qespresso.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.qexsd.qespresso.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.qexsd.qespresso.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.qexsd.qespresso.cards.get_qpoints_card(name, **kwargs)
Parameters:
  • name
  • kwargs
Returns:

schrodinger.application.matsci.qexsd.qespresso.cards.get_climbing_images(name, **kwargs)
schrodinger.application.matsci.qexsd.qespresso.cards.get_neb_images_positions_card(name, **kwargs)

Extract atomic posisitions for each image provided in engine with an atomic_structure element :param name: Card name :param kwargs: List of dictionaries each containing an atomic_structure element. :return: List of lines

schrodinger.application.matsci.qexsd.qespresso.cards.get_neb_cell_parameters_card(name, **kwargs)

Extract cell parameter from the firt of the atomic_structure elements provided in engine :param name: Card name :param kwargs: list of the atomic_structure dictionaries translate for xml element engine :return: list of text lines for the cell parameters card

schrodinger.application.matsci.qexsd.qespresso.cards.get_neb_atomic_forces_card(name, **kwargs)