2-Multi_Structures

Run dfttk for multi-structures

This shows the -mh and -r parameters 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:
  -mh MATCH_PATTERN, --match_pattern MATCH_PATTERN
                        The match pattern for structure file, and it should be
                        place in quotes. e.g. '*POSCAR*'. Default: * --
                        everything except SETTING files, ref. -s
  -r, --recursive       Recursive the path.

-f parameter, specify the structure or folder containing structure

• When the parameter value of -f is a file it run this file; if it is a folder, it will search all supported files in the specified folder.

Multi structure with mh

dfttk run -mh 'POSCAR*' -o

This command will write out the workflow of POSCAR.Si and POSCAR.mp-13

Run dfttk recursively

dfttk run -r -o

This command will write out the workflow of all of the supported structures (including it's sub- or sub-sub- ... folders)

Supported file type

• It support POSCAR, CONTCAR, CHGCAR, LOCPOT, cif, vasprun.xml, pymatgen’s structures, mcsqs's structure, more details, ref pymatgen.core.structure.IStructure.from_file
  • For POSCAR or CONTCAR, the name should be *POSCAR* or *CONTCAR* or *.vasp
  • For CHGCAR or LOCPOT, the name should be *CHGCAR* or *LOCPOT*
  • For cif, the name should be *.cif* or *.mcif*
  • For vasprun.xml, the name should be vasprun*.xml*
  • For pymatgen's structure, the name shold be *.json or *.yaml
  • For atat's structure, the name should be *rndstr.in* or *lat.in* or *bestsqs*

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