NAME

       run_vasp - manage vasp jobs

DESCRIPTION

       usage: run_vasp [-h] [-c [COMMAND]] [--no_auto_npar] [-z] [-s [SCRATCH]]

              [-ks   [STATIC_KPOINT]]   [-me  [MAX_ERRORS]]  [-hd  HANDLERS  [HANDLERS  ...]]   [-vd  VALIDATORS
              [VALIDATORS ...]]  jobs [jobs ...]

       run_vasp is a master script to perform various kinds of VASP runs.

   positional arguments:
       jobs   Jobs to execute. Only sequences of relax, quickrelax, static, rampU,  full_relax,  static_derived,
              nonscf_derived, optics_derived are supported at the moment. For example, "relax relax static" will
              run  a  double  relaxation  followed  by  a  static run. By default, suffixes are given sequential
              numbering,but this can be overridden by adding a number to the jobtype, e.g. relax5 relax6 relax7

   options:
       -h, --help
              show this help message and exit

       -c [COMMAND], --command [COMMAND]
              VASP command. Defaults to pvasp. If you are using mpirun,  set  this  to  something  like  'mpirun
              pvasp'.

       --no_auto_npar
              Set  to  true  to  turn off auto_npar. Useful for certain machines and calculations where you want
              absolute control.

       -z, --gzip
              Add this option to gzip the final output. Do not gzip if you are going to  perform  an  additional
              static run.

       -s [SCRATCH], --scratch [SCRATCH]
              Scratch  directory  to  perform  run  in.  Specify  the  root  scratch  directory as the code will
              automatically create a temporary subdirectory to run the job.

       -ks [STATIC_KPOINT], --kpoint-static [STATIC_KPOINT]
              The multiplier to use for the KPOINTS of a static run (if any). For example,  setting  this  to  2
              means  that  if  your  original run was done using a k-point grid of 2x3x3, the static run will be
              done with a k-point grid of 4x6x6. This defaults to 1, i.e., static runs are  performed  with  the
              same k-point grid as relaxation runs.

       -me [MAX_ERRORS], --max-errors [MAX_ERRORS]
              Maximum number of errors to allow before quitting

       -hd HANDLERS [HANDLERS ...], --handlers HANDLERS [HANDLERS ...]
              The  ErrorHandlers  to use specified as string class names, with optional arguments specified as a
              url-like   string.   For   example,   VaspErrorHandler?output_filename=myfile.out   specifies    a
              VaspErrorHandler  with  output_name  set to myfile.out.  Multiple arguments are joined by a comma.
              E.g., MyHandler?myfile=a,data=1. The arguments are deserialized using yaml.

       -vd VALIDATORS [VALIDATORS ...], --validators VALIDATORS [VALIDATORS ...]
              The Validators to use specified as string class names, with  optional  arguments  specified  as  a
              url-like    string.   For   example,   VaspErrorHandler?output_filename=myfile.out   specifies   a
              VaspErrorHandler with output_name set to myfile.out.  Multiple arguments are joined  by  a  comma.
              E.g., MyHandler?myfile=a,data=1. The arguments are deserialized using yaml.

       Author: Shyue Ping Ong

custodian                                         January 2024                                       RUN_VASP(1)