ccs_fit.scripts.ccs_fetch

Module Contents

Functions

pair_dist(atoms, R_c, ch1, ch2, counter)	This function returns pairwise distances between two types of atoms within a certain cuttoff
ccs_fetch([mode, DFT_DB, R_c, Ns, DFTB_DB, ...])	Function to read files and output structures.json
main()

ccs_fit.scripts.ccs_fetch.pair_dist(atoms, R_c, ch1, ch2, counter)

This function returns pairwise distances between two types of atoms within a certain cuttoff

Input

R_cfloat

Cut off distance(6. Å)

ch1str

Atom species 1

ch2str

Atoms species 2

rtype:

A list of distances

ccs_fit.scripts.ccs_fetch.ccs_fetch(mode=None, DFT_DB=None, R_c=6.0, Ns='all', DFTB_DB=None, charge_dict=None, include_forces=False, verbose=False)

Function to read files and output structures.json

Input

modestring

To what target the spline should be fitted. Options are [CCS,CCS+Q,DFTB,PRUNED_CCS]

DFT_DBstring

optional: target database

R_cfloat

optional: Distance cut-off. Defaults to 6.0.

returns:

structures.json – Collection of structures in .json format.

rtype:

JSON file

Example

To be added.

ccs_fit.scripts.ccs_fetch.main()