pymatgen.io.xtb package
This package implements modules for input and output to and from CREST.
Submodules
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:
molecule (Molecule) – Molecule object
working_dir (str) – Directory to write input files to
coords_filename (str) – Name of input coordinates file
constraints (dict) – 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) – Molecule the constraints will be performed on
reference_fnm (str) – Name of file containing reference structure in same directory
constraints (dict) – Dictionary of common editable parameters for .constrains file. {“atoms”: [List of 1-indexed atoms to fix], “force_constant”: float]
- Returns:
for .constrains file
- Return type:
str
pymatgen.io.xtb.outputs module
Parsers for XTB output files and directories.
- class CRESTOutput(output_filename, path='.')[source]
Bases:
MSONable
Class to parse CREST output files.
Assumes runtype is iMTD-GC [default].
- Parameters:
output_filename (str) – Filename to parse
path (str) – Path to directory including output_filename and all other xtb output files (crest_best.xyz, etc.)