pymatgen.io.template module

This module defines a simple concrete implementation of the InputGenerator class that can be used to facilitate writing large numbers of input files based on a template.

class TemplateInputGen[source]

Bases: InputGenerator

Concrete implementation of InputGenerator that is based on a single template input file with variables.

This class is provided as a low-barrier way to support new codes and to provide an intuitive way for users to transition from manual scripts to pymatgen I/O classes.

get_input_set(template: str | Path, variables: dict | None = None, filename: str = 'input.txt')[source]
Parameters:

  • template – the input file template containing variable strings to be replaced.

  • variables – dict of variables to replace in the template. Keys are the text to replaced with the values, e.g. {“TEMPERATURE”: 298} will replace the text $TEMPERATURE in the template. See Python’s Template.safe_substitute() method documentation for more details.

  • filename – name of the file to be written