pymatgen.io.xtb.inputs module
Classes for writing XTB input files
- class CRESTInput(molecule: Molecule, working_dir: str = '.', coords_filename: str | None = 'crest_in.xyz', constraints: dict[str, list[int] | float] | None = None)[source]
Bases:
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:
object) (molecule (pymatgen 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:
Molecule) (molecule (pymatgen) – 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