httk.task.vasptools module¶

httk.task.vasptools.VASP_CHECK_AND_FIX_POSCAR()[source]¶

httk.task.vasptools.VASP_CHECK_PATH_LENGTH()[source]¶

httk.task.vasptools.VASP_CLEAN_OUTCAR(FILE=None, clean_forces_acting_on_ions=False, clean_avg_electrostatic_pot_at_core=False)[source]¶

httk.task.vasptools.VASP_CONTCAR_TO_POSCAR(CONTCAR=None, REFPOSCAR=None)[source]¶

httk.task.vasptools.VASP_GET_ENERGY(FILE=None)[source]¶

httk.task.vasptools.VASP_GET_TAG(tag, file=None)[source]¶

httk.task.vasptools.VASP_INPUTS_ADJUST()[source]¶

httk.task.vasptools.VASP_INPUTS_FIX_ERROR()[source]¶

httk.task.vasptools.VASP_KPOINTSLINE(lval=None)[source]¶

httk.task.vasptools.VASP_MAGMOMLINE()[source]¶

httk.task.vasptools.VASP_NBANDSLINE()[source]¶: Reimplementation of the algorithm of cif2cell. NBANDS is the max of the default in VASP spin-polarized (0.6*nelect + NIONS/2), non-spin: (nelect/2 + NIONS/2), occupied bands + 20, or 0.6*nelect + total initalized magnetic moment In addition, it must be divisible by NPAR, so we round up to that.

httk.task.vasptools.VASP_OSZICAR_CHECKER(MSGFILE, EXITPID)[source]¶

httk.task.vasptools.VASP_OUTCAR_CHECKER(MSGFILE, EXITPID)[source]¶

httk.task.vasptools.VASP_POTCAR_SUMMARY(FILE=None)[source]¶

httk.task.vasptools.VASP_PRECLEAN()[source]¶

httk.task.vasptools.VASP_PREPARE_CALC(ACCURACY=None, lval=None, kpoints_type=None)[source]¶

httk.task.vasptools.VASP_PREPARE_INCAR(ACCURACY=None, EDIFFMARGIN=None)[source]¶

httk.task.vasptools.VASP_PREPARE_KPOINTS(lval=None, kpoints_type=None)[source]¶

httk.task.vasptools.VASP_PREPARE_POTCAR(POSCAR=None, POTCAR=None)[source]¶

httk.task.vasptools.VASP_RUN_CONTROLLED(timeout, command, *args)[source]¶

httk.task.vasptools.VASP_SET_TAG(tag, value)[source]¶

httk.task.vasptools.VASP_STDOUT_CHECKER(MSGFILE, EXITPID, process)[source]¶