dpgen.data.tools package

Submodules

dpgen.data.tools.bcc module

dpgen.data.tools.bcc.gen_box()[source]
dpgen.data.tools.bcc.numb_atoms()[source]
dpgen.data.tools.bcc.poscar_unit(latt)[source]

dpgen.data.tools.cessp2force_lin module

dpgen.data.tools.cessp2force_lin.Parser()[source]
dpgen.data.tools.cessp2force_lin.get_outcar_files(directory, recursive)[source]
dpgen.data.tools.cessp2force_lin.process_outcar_file_v5_dev(outcars, data, numbers, types, max_types, elements=None, windex=None, fout='potfit.configs')[source]
dpgen.data.tools.cessp2force_lin.scan_outcar_file(file_handle)[source]
dpgen.data.tools.cessp2force_lin.uniq(seq)[source]

dpgen.data.tools.create_random_disturb module

dpgen.data.tools.diamond module

dpgen.data.tools.diamond.gen_box()[source]
dpgen.data.tools.diamond.numb_atoms()[source]
dpgen.data.tools.diamond.poscar_unit(latt)[source]

dpgen.data.tools.fcc module

dpgen.data.tools.fcc.gen_box()[source]
dpgen.data.tools.fcc.numb_atoms()[source]
dpgen.data.tools.fcc.poscar_unit(latt)[source]

dpgen.data.tools.hcp module

dpgen.data.tools.hcp.gen_box()[source]
dpgen.data.tools.hcp.numb_atoms()[source]
dpgen.data.tools.hcp.poscar_unit(latt)[source]

dpgen.data.tools.io_lammps module

ASE Atoms convert to LAMMPS configuration Some functions are adapted from ASE lammpsrun.py

dpgen.data.tools.io_lammps.ase2lammpsdata(atoms, typeids=None, fout='out.lmp')[source]
dpgen.data.tools.io_lammps.car2dir(v, Ainv)[source]

Cartesian to direct coordinates

dpgen.data.tools.io_lammps.convert_cell(ase_cell)[source]

Convert a parallel piped (forming right hand basis) to lower triangular matrix LAMMPS can accept. This function transposes cell matrix so the bases are column vectors

dpgen.data.tools.io_lammps.convert_forces(forces0, cell0, cell_new)[source]
dpgen.data.tools.io_lammps.convert_positions(pos0, cell0, cell_new, direct=False)[source]
dpgen.data.tools.io_lammps.convert_stress(s6_0, cell0, cell_new)[source]
dpgen.data.tools.io_lammps.dir2car(v, A)[source]

Direct to cartesian coordinates

dpgen.data.tools.io_lammps.get_atoms_ntypes(atoms)[source]
dpgen.data.tools.io_lammps.get_typeid(typeids, csymbol)[source]
dpgen.data.tools.io_lammps.is_upper_triangular(mat)[source]

test if 3x3 matrix is upper triangular LAMMPS has a rule for cell matrix definition

dpgen.data.tools.io_lammps.set_atoms_typeids(atoms)[source]
dpgen.data.tools.io_lammps.set_atoms_typeids_with_atomic_numbers(atoms)[source]
dpgen.data.tools.io_lammps.stress6_to_stress9(s6)[source]
dpgen.data.tools.io_lammps.stress9_to_stress6(s9)[source]

dpgen.data.tools.ovito_file_convert module

dpgen.data.tools.poscar_copy module

dpgen.data.tools.sc module

dpgen.data.tools.sc.gen_box()[source]
dpgen.data.tools.sc.numb_atoms()[source]
dpgen.data.tools.sc.poscar_unit(latt)[source]