matmethods.feff.firetasks package

Submodules

matmethods.feff.firetasks.parse_outputs module

class matmethods.feff.firetasks.parse_outputs.SpectrumToDbTask(*args, **kwargs)

Bases: fireworks.core.firework.FireTaskBase

Parse the output of absorption/core-loss spectrum calculations(xmu.dat, eels.dat) and insert it into the database.

Required_params:

absorbing_atom (str): absorbing atom symbol structure (Structure): input structure spectrum_type (str): XANES, EXAFS, ELNES, EXELFS output_file (str): the output file name. xmu.dat or eels.dat

Optional_params:

input_file (str): path to the feff input file. calc_dir (str): path to dir (on current filesystem) that contains FEFF output files.

Default: use current working directory.

calc_loc (str OR bool): if True will set most recent calc_loc. If str search for the most

recent calc_loc with the matching name

db_file (str): path to the db file. edge (str): absorption edge metadata (dict): meta data

optional_params = [u'input_file', u'calc_dir', u'calc_loc', u'db_file', u'edge', u'metadata']

required_params = [u'absorbing_atom', u'structure', u'spectrum_type', u'output_file']

run_task(fw_spec)

matmethods.feff.firetasks.run_calc module

class matmethods.feff.firetasks.run_calc.RunFeffDirect(*args, **kwargs)

Bases: fireworks.core.firework.FireTaskBase

Run FEFF directly (no custodian). Supports env_chk.

Required params:

feff_cmd (str): the name of the full executable for running FEFF.

required_params = [u'feff_cmd']

run_task(fw_spec)

matmethods.feff.firetasks.write_inputs module

class matmethods.feff.firetasks.write_inputs.WriteFeffFromIOSet(*args, **kwargs)

Bases: fireworks.core.firework.FireTaskBase

Generate FEFF input(feff.inp) from the given inputset object or inputset name

Required_params:

absorbing_atom (str): absorbing atom symbol structure (Structure): input structure

Optional_params:

radius (float): cluster radius in angstroms other_params (dict)

optional_params = [u'radius', u'other_params']

required_params = [u'absorbing_atom', u'structure', u'feff_input_set']

run_task(fw_spec)

Module contents