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)