VASP¶
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flare.dft_interface.vasp_util.
check_vasprun
(vasprun, vasprun_kwargs: dict = {})¶ Helper utility to take a vasprun file name or Vasprun object and return a vasprun object. :param vasprun: Vasprun filename or object
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flare.dft_interface.vasp_util.
dft_input_to_structure
(poscar: str)¶ Parse the DFT input in a directory. :param vasp_input: directory of vasp input
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flare.dft_interface.vasp_util.
edit_dft_input_positions
(output_name: str, structure: flare.struc.Structure)¶ Writes a VASP POSCAR file from structure with the name poscar . WARNING: Destructively replaces the file with the name specified by poscar :param poscar: Name of file :param structure: structure to write to file
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flare.dft_interface.vasp_util.
md_trajectory_from_vasprun
(vasprun, ionic_step_skips=1, vasprun_kwargs: dict = {})¶ Returns a list of flare Structure objects decorated with forces, stress, and total energy from a MD trajectory performed in VASP. :param vasprun: pymatgen Vasprun object or vasprun filename :param ionic_step_skips: if True, only samples the configuration every
ionic_skip_steps steps.
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flare.dft_interface.vasp_util.
parse_dft_forces
(vasprun)¶ Parses the DFT forces from the last ionic step of a VASP vasprun.xml file :param vasprun: pymatgen Vasprun object or vasprun filename
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flare.dft_interface.vasp_util.
parse_dft_forces_and_energy
(vasprun)¶ Parses the DFT forces and energy from a VASP vasprun.xml file :param vasprun: pymatgen Vasprun object or vasprun filename
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flare.dft_interface.vasp_util.
parse_dft_input
(input: str)¶ Returns the positions, species, and cell of a POSCAR file. Outputs are specced for OTF module.
Parameters: input – POSCAR file input Returns:
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flare.dft_interface.vasp_util.
run_dft
(calc_dir: str, dft_loc: str, structure: flare.struc.Structure = None, en: bool = False, vasp_cmd='{}')¶ Run a VASP calculation. :param calc_dir: Name of directory to perform calculation in :param dft_loc: Name of VASP command (i.e. executable location) :param structure: flare structure object :param en: whether to return the final energy along with the forces :param vasp_cmd: Command to run VASP (leave a formatter “{}” to insert dft_loc);
this can be used to specify mpirun, srun, etc.Returns: forces on each atom (and energy if en=True)