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