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