htesp.matdyn_dos

Module to create matdyn.x input files

Module Attributes

DEFAULT_MASS_FILE

default name of the atomic-mass scratch file written by the workflow layer

Functions

main([mpid, compound, prefix2, mass_file, argv])	Prepares input file for phonon DOS and superconductivity-related properties.
matdyn_dos([mpid, compound, prefix2, ...])	Prepares input file for phonon DOS and superconductivity-related properties.

htesp.matdyn_dos.DEFAULT_MASS_FILE = 'mass.dat'

default name of the atomic-mass scratch file written by the workflow layer

htesp.matdyn_dos.matdyn_dos(mpid=None, compound=None, prefix2=None, mass_file=None, argv=None)

Prepares input file for phonon DOS and superconductivity-related properties.

Parameters: - mpid (str): Materials Project ID. - compound (str): Chemical compound. - prefix2 (str): Prefix for file names.

Returns: Creates input file named matdyn-mpid-compound-dos.in.

htesp.matdyn_dos.main(mpid=None, compound=None, prefix2=None, mass_file=None, argv=None)

Prepares input file for phonon DOS and superconductivity-related properties.

Parameters: - mpid (str): Materials Project ID. - compound (str): Chemical compound. - prefix2 (str): Prefix for file names.

Returns: Creates input file named matdyn-mpid-compound-dos.in.