ONETEP Wrapper

class esteem.wrappers.onetep.OnetepWrapper

Sets up and runs the ONETEP Calculator (via ASE) for DFT and TDDFT calculations

setup(nprocs=None, mthreads=None, onetep_cmd=None, mpirun=None, set_pseudo_path=None, set_pseudo_suffix=None)

Sets up the internal variables of the OnetepWrapper Class

singlepoint(model, label, calc_params, solvent=None, charge=0, forces=False, restart=False, readonly=False, writeonly=False, calconly=False)

Runs a singlepoint calculation with the ONETEP ASE calculator

geom_opt(model_opt, label, calc_params, driver_tol='default', solvent=None, charge=0, readonly=False, writeonly=False, calconly=False)

Runs a Geometry Optimisation calculation with the ONETEP ASE calculator

excitations(model, label, nroots=1, solvent=None, charge=0, writeonly=False, readonly=False, continuation=False, cleanup=False)

Calculates TDDFT excitations with the ONETEP ASE calculator

path = <module 'posixpath' from '/home/docs/checkouts/readthedocs.org/user_builds/esteem/envs/stable/lib/python3.7/posixpath.py'>