pymatgen.io.xtb.inputs module

Classes for writing XTB input files

class CRESTInput(molecule: pymatgen.core.structure.Molecule, working_dir: str = '.', coords_filename: Optional[str] = 'crest_in.xyz', constraints: Optional[Dict[str, Union[List[int], float]]] = None)[source]

Bases: monty.json.MSONable

An object representing CREST input files. Because CREST is controlled through command line flags and external files, the CRESTInput class mainly consists of methods for containing and writing external files.

Parameters
  • (pymatgen Molecule object) (molecule) – Input molecule, the only required CREST input.

  • (str) (coords_filename) – Location to write input files, defaults to current directory

  • (str) – Name of input coordinates file

  • (Dict) (constraints) – Dictionary of common editable parameters for .constrains file. {“atoms”: [List of 1-indexed atoms to fix], “force_constant”: float]

static constrains_template(molecule, reference_fnm, constraints) → str[source]
Parameters
  • (pymatgen Molecule) (molecule) – Molecule the constraints will be performed on

  • reference_fnm – Name of file containing reference structure in same directory

  • constraints

    Dictionary of common editable parameters for .constrains file.

    {“atoms”: [List of 1-indexed atoms to fix], “force_constant”: float]

Returns

String for .constrains file

write_input_files()[source]

Write input files to working directory