Source code for atomate2.vasp.files

"""Functions for manipulating VASP files."""

from __future__ import annotations

import logging
import re
from pathlib import Path
from typing import TYPE_CHECKING, Sequence

from atomate2 import SETTINGS
from atomate2.common.files import copy_files, get_zfile, gunzip_files, rename_files
from atomate2.utils.file_client import FileClient, auto_fileclient
from atomate2.utils.path import strip_hostname

    from pymatgen.core import Structure

    from atomate2.vasp.sets.base import VaspInputGenerator

__all__ = ["copy_vasp_outputs", "get_largest_relax_extension"]

logger = logging.getLogger(__name__)

[docs] @auto_fileclient def copy_vasp_outputs( src_dir: Path | str, src_host: str | None = None, additional_vasp_files: Sequence[str] = (), contcar_to_poscar: bool = True, force_overwrite: bool | str = False, file_client: FileClient | None = None, ): """ Copy VASP output files to the current directory. For folders containing multiple calculations (e.g., suffixed with relax1, relax2, etc), this function will only copy the files with the highest numbered suffix and the suffix will be removed. Additional vasp files will be also be copied with the same suffix applied. Lastly, this function will gunzip any gzipped files. Parameters ---------- src_dir : str or Path The source directory. src_host : str or None The source hostname used to specify a remote filesystem. Can be given as either "username@remote_host" or just "remote_host" in which case the username will be inferred from the current user. If ``None``, the local filesystem will be used as the source. additional_vasp_files : list of str Additional files to copy, e.g. ["CHGCAR", "WAVECAR"]. contcar_to_poscar : bool Move CONTCAR to POSCAR (original POSCAR is not copied). force_overwrite : bool or str How to handle overwriting existing files during the copy step. Accepts either a string or bool: - `"force"` or `True`: Overwrite existing files if they already exist. - `"raise"` or `False`: Raise an error if files already exist. - `"skip"` Skip files they already exist. file_client : .FileClient A file client to use for performing file operations. """ src_dir = strip_hostname(src_dir) # TODO: Handle hostnames properly."Copying VASP inputs from {src_dir}") relax_ext = get_largest_relax_extension(src_dir, src_host, file_client=file_client) directory_listing = file_client.listdir(src_dir, host=src_host) # find required files files = ("INCAR", "OUTCAR", "CONTCAR", "vasprun.xml", *additional_vasp_files) required_files = [get_zfile(directory_listing, r + relax_ext) for r in files] # find optional files; do not fail if KPOINTS is missing, this might be KSPACING # note: POTCAR files never have the relax extension, whereas KPOINTS files should optional_files = [] for file in ["POTCAR", "POTCAR.spec", "KPOINTS" + relax_ext]: found_file = get_zfile(directory_listing, file, allow_missing=True) if found_file is not None: optional_files.append(found_file) # check at least one type of POTCAR file is included if len([f for f in optional_files if "POTCAR" in]) == 0: raise FileNotFoundError("Could not find POTCAR file to copy.") copy_files( src_dir, src_host=src_host, include_files=required_files + optional_files, file_client=file_client, ) gunzip_files( include_files=required_files + optional_files, allow_missing=True, file_client=file_client, force=force_overwrite, ) # rename files to remove relax extension if relax_ext: all_files = optional_files + required_files files_to_rename = {".gz", ""):, "").replace(".gz", "") for k in all_files } rename_files(files_to_rename, allow_missing=True, file_client=file_client) if contcar_to_poscar: rename_files({"CONTCAR": "POSCAR"}, file_client=file_client)"Finished copying inputs")
[docs] @auto_fileclient def get_largest_relax_extension( directory: Path | str, host: str | None = None, file_client: FileClient | None = None, ) -> str: """ Get the largest numbered relax extension of files in a directory. For example, if listdir gives ["vasprun.xml.relax1.gz", "vasprun.xml.relax2.gz"], this function will return ".relax2". Parameters ---------- directory : str or Path A directory to search. host : str or None The hostname used to specify a remote filesystem. Can be given as either "username@remote_host" or just "remote_host" in which case the username will be inferred from the current user. If ``None``, the local filesystem will be used. file_client : .FileClient A file client to use for performing file operations. Returns ------- str The relax extension or an empty string if there were not multiple relaxations. """ relax_files = file_client.glob(Path(directory) / "*.relax*", host=host) if len(relax_files) == 0: return "" numbers = [".relax(\d+)", for file in relax_files] max_relax = max(numbers, key=lambda x: int(x)) return f".relax{max_relax}"
[docs] def write_vasp_input_set( structure: Structure, input_set_generator: VaspInputGenerator, directory: str | Path = ".", from_prev: bool = False, apply_incar_updates: bool = True, potcar_spec: bool = False, clean_prev: bool = True, **kwargs, ): """ Write VASP input set. Parameters ---------- structure : .Structure A structure. input_set_generator : .VaspInputGenerator A VASP input set generator. directory : str or Path The directory to write the input files to. from_prev : bool Whether to initialize the input set from a previous calculation. apply_incar_updates : bool Whether to apply incar updates given in the ~/.atomate2.yaml settings file. potcar_spec : bool Whether to use the POTCAR.spec file instead of the POTCAR file. clean_prev : bool Remove previous KPOINTS, INCAR, POSCAR, and POTCAR before writing new inputs. **kwargs Keyword arguments that will be passed to :obj:`.VaspInputSet.write_input`. """ prev_dir = "." if from_prev else None vis = input_set_generator.get_input_set( structure, prev_dir=prev_dir, potcar_spec=potcar_spec ) if apply_incar_updates: vis.incar.update(SETTINGS.VASP_INCAR_UPDATES) if clean_prev: # remove previous inputs (prevents old KPOINTS file from overriding KSPACING) for filename in ("POSCAR", "KPOINTS", "POTCAR", "INCAR"): if Path(filename).exists(): Path(filename).unlink()"Writing VASP input set.") vis.write_input(directory, potcar_spec=potcar_spec, **kwargs)