httk.iface.vasp_if module

class httk.iface.vasp_if.OutcarReader(ioa)

parse()

httk.iface.vasp_if.calculate_kpoints(struct, dens=20)

httk.iface.vasp_if.copy_template(dirtemplate, dirname, templatename)

httk.iface.vasp_if.get_magmom(symbol)

httk.iface.vasp_if.get_magnetizations(ionlist, high, low)

httk.iface.vasp_if.get_pseudopotential(species, poscarspath=None)

httk.iface.vasp_if.is_dualmagnetic(ion, ionlist)

httk.iface.vasp_if.magnetization_recurse(basemags, dualmags, high, low)

httk.iface.vasp_if.poscar_to_strs(fio, included_decimals='')

Parses a file on VASPs POSCAR format. Returns

(cell, scale, vol, coords, coords_reduced, counts, occupations, comment)

where

cell: 3x3 nested list of strings designating the cell scale: string representing the overall scale of the cell vol: string representing the volume of the cell (only one of scale and vol will be set, the other one = None) coords: Nx3 nested list of strings designating the coordinates coords_reduced: bool, true = coords are given in reduced coordinate (in vasp D or Direct), false = coords are given in cartesian coordinates counts: how many atoms of each type occupations: which species of each atom type (integers), or -1, … -N if no species are given. comment: the comment string given at the top of the file

httk.iface.vasp_if.poscar_to_structure(f, included_decimals='')

httk.iface.vasp_if.prepare_single_run(dirpath, struct, poscarspath=None, template='t:/vasp/single/static', overwrite=False)

httk.iface.vasp_if.read_outcar(ioa)

httk.iface.vasp_if.structure_to_comment(struct)

httk.iface.vasp_if.structure_to_poscar(f, struct, fix_negative_determinant=False, comment=None, primitive_cell=True)

httk.iface.vasp_if.write_generic_kpoints_file(fio, comment=None, mp=True)

httk.iface.vasp_if.write_kpoints_file(fio, kpoints, comment=None, mp=True, gamma_centered=False)

httk.iface.vasp_if.write_poscar(fio, cell, coords, coords_reduced, counts, occupations, comment='Comment', scale='1', vol=None)

Writes a file on VASPs POSCAR format. Where it says string below, any type that works with str(x) is also ok.

Input arguments

f: file stream to put output on cell: 3x3 nested list of strings designating the cell coords: Nx3 nested list of strings designating the coordinates coords_reduced: bool, true = coords are given in reduced coordinate (in vasp D or Direct), false = coords are given in cartesian coordinates counts: how many atoms of each type occupations: which species of each atom type comment: (optional) the comment string given at the top of the file scale: (optional) string representing the overall scale of the cell vol: string representing the volume of the cell (only one of scale and vol can be set)