schrodinger.application.matsci.stress_strain module¶
Utilities for stress strain.
Copyright Schrodinger, LLC. All rights reserved.
- 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
- 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