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