Command Mode for Extractor¶
The Extractor include:
bandgap, dbc, bader, cohp, dos, general, diff, converge
Using¶
Run in command line mode (suggested). All message (help) could get by
'-h'.
Examples:
$ featurebox bandgap -h
$ fbx bandgap -h
$ featurebox bandgap -p /home/parent_dir
$ featurebox bandgap -f /home/parent_dir/paths.temp
Use fbx -h or fbx {sub_cmd} -h for more details.
Run in python for more customization.
>>> from featurebox.cli.vasp_dos import DosxyzPathOut
>>> dosxyz = DosxyzPathOut(n_jobs=4, store_single=True)
>>> result = dosxyz.transfrom(paths_list)
>>> # More part: The following is not in command model.
>>> # final treatment to extractor need message and formatting.
>>> features = dosxyz.extractor(result,atoms=[0, 1, 2, 3], ori=["p-x","d-xy"],format_path=None)
Key¶
All the sub-extractor such as ‘bader’ are offer 2 input method in command mode.
For single case:
If one path is offered by -p for Single Case (default, and in WORKPATH), please make sure the necessary files
under the path exists.
For batching:
If paths is offered by -f for Batching, please make sure the file such as ‘paths.temp’ exits and not empty.
Generated one file by findpath command in mgetool package is suggest. use findpath command
directly now, to get all sub-folder in current path.
Or use findpath -h for more help.
Some Extractor tools are need third-party tools. please download and installed them in advance.
Property |
Name |
dbc |
vaspkit <=1.2.1 |
cohp |
|
bader |
|
bader |
|
chg_diff |