schrodinger.application.matsci.qexsd.qespresso.cards module¶
Conversion functions for Quantum Espresso cards.
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schrodinger.application.matsci.qexsd.qespresso.cards.
get_atomic_species_card
(name, **kwargs)[source]¶ Convert XML data to ATOMIC_SPECIES card
- Parameters
name – Card name
kwargs – Dictionary with converted data from XML file
- Returns
List of strings
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schrodinger.application.matsci.qexsd.qespresso.cards.
get_atomic_positions_cell_card
(name, **kwargs)[source]¶ Convert XML data to ATOMIC_POSITIONS card
- Parameters
name – Card name
kwargs – Dictionary with converted data from XML file
- Returns
List of strings
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schrodinger.application.matsci.qexsd.qespresso.cards.
get_atomic_constraints_card
(name, **kwargs)[source]¶ Convert XML data to CONSTRAINTS card
- Parameters
name – Card name
kwargs – Dictionary with converted data from XML file
- Returns
List of strings
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schrodinger.application.matsci.qexsd.qespresso.cards.
get_k_points_card
(name, **kwargs)[source]¶ Convert XML data to K_POINTS card
- Parameters
name – Card name
kwargs – Dictionary with converted data from XML file
- Returns
List of strings
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schrodinger.application.matsci.qexsd.qespresso.cards.
get_atomic_forces_card
(name, **kwargs)[source]¶ Convert XML data to ATOMIC_FORCES card
- Parameters
name – Card name
kwargs – Dictionary with converted data from XML file
- Returns
List of strings
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schrodinger.application.matsci.qexsd.qespresso.cards.
get_cell_parameters_card
(name, **kwargs)[source]¶ Convert XML data to CELL_PARAMETERS card
- Parameters
name – Card name
kwargs – Dictionary with converted data from XML file
- Returns
List of strings
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schrodinger.application.matsci.qexsd.qespresso.cards.
get_qpoints_card
(name, **kwargs)[source]¶ - Parameters
name –
kwargs –
- Returns
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schrodinger.application.matsci.qexsd.qespresso.cards.
get_neb_images_positions_card
(name, **kwargs)[source]¶ 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
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schrodinger.application.matsci.qexsd.qespresso.cards.
get_neb_cell_parameters_card
(name, **kwargs)[source]¶ 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