exatomic.qe.cp.dynamics module

QE cp.x Molecular Dynamics

Functionality related to parsing inputs and outputs generated when running QE’s cp.x module. Data files that come from dynamics include evp, for, pos, etc. Since these files are CSV-like files, and typically large, CSV reading functions, rather than Editor objects are used to parse in the data.

exatomic.qe.cp.dynamics.construct_fdx(fdxs, size)

exatomic.qe.cp.dynamics.parse_symbols_from_input(path)

The only way to get the symbols, in the correct order, is by parsing them from an input file.

exatomic.qe.cp.dynamics.parse_evp(path, symbols, columns=None, **kwargs)

Parse in the EVP file using pandas.

If the columns argument is None, this function attempts to determine if the column names are present otherwise uses defaults.

exatomic.qe.cp.dynamics.parse_xyz(path, symbols, columns=('x', 'y', 'z'), **kwargs)

Parse XYZ-like files, pos, vel, for, using pandas.

Warning

In certain cases using pandas.read_fwf may work better.