6-Wirte_Out_Workflow

Write out workflow

This shows the -o parameter in dfttk run

usage: dfttk run [-h] [-f STRUCTURE_FOLDER] [-mh MATCH_PATTERN] [-s SETTINGS]
                 [-r] [-wf WORKFLOW] [-ph] [-l] [-m [MAX_JOB]] [-o]

optional arguments:
  -o, --write_out_wf    Write out the workflow

-o parameter, write out work flow

• When add -o parameter, the work flow for every structure will be write out

• The file name of the work flow is dfttk_wf- + filename of the structure + .yaml (e.g. dfttk_wf-POSCAR.yaml)

  dfttk run -f POSCAR -o

  It will write out the work flow in current folder as dfttk_wf-POSCAR.yaml

• The file will write out in the same folder with corresponding structure.

  dfttk run -f ./test_folder/POSCAR -o

  It will write out the work flow as ./test_folder/dfttk_wf-POSCAR.yaml

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