pymatgen.io.xtb package

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

write_input_files()[source]

Write input files to working directory.

pymatgen.io.xtb.outputs module

Parsers for XTB output files and directories.

class CRESTOutput(output_filename, path='.')[source]

Bases: MSONable

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.)