dpti package
Subpackages
- dpti.dags package
- dpti.lib package
- Submodules
- dpti.lib.RemoteJob module
- dpti.lib.dump module
- dpti.lib.lammps module
- dpti.lib.lmp module
- dpti.lib.ovito_file_convert module
- dpti.lib.utils module
block_avg()
compute_nrefine()
copy_file_list()
create_dict_not_empty_key()
create_path()
cvt_conf()
get_file_md5()
get_first_matched_key_from_dict()
get_task_file_abspath()
integrate()
integrate_range()
integrate_range_hti()
integrate_range_simpson()
integrate_range_trapezoidal()
integrate_simpson()
integrate_simpson_nonuniform()
integrate_sys_err()
integrate_sys_err_simpson()
integrate_sys_err_trapezoidal()
integrate_trapezoidal()
interval_sys_err_trapezoidal()
link_file_in_dict()
make_iter_name()
parse_seq()
relative_link_file()
- dpti.lib.vasp module
- dpti.lib.water module
Submodules
dpti.einstein module
dpti.equi module
- dpti.equi.gen_equi_header(nsteps, thermo_freq, dump_freq, mass_map, temp, tau_t, tau_p, equi_conf, pres=None)[source]
- dpti.equi.gen_equi_lammps_input(nsteps, thermo_freq, dump_freq, mass_map, temp, tau_t, tau_p, equi_conf, model, timestep, if_dump_avg_posi, ens, pres=None, if_meam=False, meam_model=None)[source]
dpti.gdi module
dpti.hti module
- dpti.hti.compute_task(job, free_energy_type='helmholtz', method='inte', scheme='simpson', manual_pv=None, manual_pv_err=None)[source]