ectoolkits.utils.vasp module#

ectoolkits.utils.vasp.exout_vasp(files)[source]#

extract the vasp file from filepath

ectoolkits.utils.vasp.find_outcar(dirpath, filename)[source]#

find the outcar path with some fancy output

ectoolkits.utils.vasp.scale_iso_cell(atoms, start, end, step, out_name)[source]#

creat the scaling cell for vasp atoms: the Atoms object from ase start: starting fraction end: ending fraction step: the step from start to end out_name: the name for out file, it can be a path.