Update README.md

[pee8379]

'pert_box' dose not seems to work as percentage.

[AnguseZhang]

Thanks for your contribution! Though, I do think pert_box serves as changing the percentage, instead of an absolute length for box length. (See

dpgen/dpgen/data/tools/create_random_disturb.py

Line 93 in 0767dce

def gen_random_emat(etmax, diag=0):

). How does it behave in your circumstance?

[pee8379]

Right. I misunderstood, only saw emat = emat + np.eye(3) and not
cell = np.dot(cell0, gen_random_emat(etmax, diag))
part.

I originally had a interest this part, because some of my POSCARs generated by init_bulk has highly deformed cell.
does
"pert_box": 1
means 1% of changing in box? or should it be 0.01 to get 1% of change?

Thanks.

[HuangJiameng]

I see what you mean, maybe "ratio" is more appropriate than "percentage"
see 'pert_cmd = 'python3 ' + pert_cmd + ' -etmax %f -ofmt %s %s %d %f > /dev/null' %(pert_box, fp_style, poscar_name, pert_numb, pert_atom)' in https://github.com/deepmodeling/dpgen/blob/0767dce7cad29367edb2e4a55fd0d8724dbda642/dpgen/data/gen.py

[njzjz]

I close this PR as the README has been fully refactored. If one wants to change the documentation, go to argcheck.py.

[codecov]

Codecov Report

❌ Patch coverage is 32.45136% with 868 lines in your changes missing coverage. Please review.
✅ Project coverage is 33.91%. Comparing base (dc57c9a) to head (38be602).
⚠️ Report is 438 commits behind head on devel.

Files with missing lines	Patch %	Lines
dpgen/generator/lib/run_calypso.py	10.00%	225 Missing ⚠️
dpgen/generator/run.py	28.16%	153 Missing ⚠️
dpgen/generator/lib/calypso_run_opt.py	0.00%	134 Missing ⚠️
dpgen/generator/lib/calypso_check_outcar.py	0.00%	85 Missing ⚠️
dpgen/generator/lib/calypso_run_model_devi.py	0.00%	83 Missing ⚠️
dpgen/data/gen.py	22.33%	80 Missing ⚠️
dpgen/generator/lib/make_calypso.py	77.51%	29 Missing ⚠️
dpgen/generator/lib/abacus_scf.py	85.88%	12 Missing ⚠️
dpgen/generator/arginfo.py	0.00%	11 Missing ⚠️
dpgen/dispatcher/Dispatcher.py	27.27%	8 Missing ⚠️
... and 20 more

Additional details and impacted files

@@            Coverage Diff             @@
##            devel     #750      +/-   ##
==========================================
- Coverage   33.94%   33.91%   -0.03%     
==========================================
  Files          86       93       +7     
  Lines       15424    16562    +1138     
==========================================
+ Hits         5235     5617     +382     
- Misses      10189    10945     +756     

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