schrodinger.application.matsci.stress_strain module¶
Utilities for stress strain.
Copyright Schrodinger, LLC. All rights reserved.
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schrodinger.application.matsci.stress_strain.
get_CSV_path
(st)¶ Return the CSV path from the structure.
Parameters: st (schrodinger.structure.Structure) – the structure Return type: str or None Returns: the CSV path or None if one can not be found
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schrodinger.application.matsci.stress_strain.
parse_CSV
(csv_fn)¶ Parse CSV file from the calculation.
Parameters: csv_fn (str) – Path to CSV file Return type: dict, dict Returns: Both dictionaries keys are main axis name. First dictionary with values is the associated data for the axis and second dictionary the header string for the axis. Raises: ValueError – If parsing of CSV file fails