add simplify example of MAPbI3-scan based on lebesgue

[HuangJiameng]

Add an example for dpgen simplify. data contains a simplistic data set based on MAPbI3-scan case. vasp_input is an empty dir to remind that POTCAR files should be prepared. simplify_example is the work path, which contains INCAR and templates for PARAM and MACHINE files.

[HuangJiameng]

These POTCAR files should be prepared by the user.

└── vasp_inputs
    ├── POTCAR_C
    ├── POTCAR_H
    ├── POTCAR_I
    ├── POTCAR_N
    └── POTCAR_Pb_d

[wanghan-iapcm]

Is it possible to reduce the size of the dataset? The example is only for demonstrative purpose.

[HuangJiameng]

Is it possible to reduce the size of the dataset? The example is only for demonstrative purpose.

It has already been reduced from 15 sets to 3.

[wanghan-iapcm]

Is it possible to reduce the size of the dataset? The example is only for demonstrative purpose.

It has already been reduced from 15 sets to 3.

The size of examples/simplify-MAPbI3-scan-lebesgue/data/init.000/ is over 5M. The other two datasets are ~0.8M.

We want the source code light-weighted. Please reduce the size of the dataset.

In principle you only need to provide data for a few iteration. If one iteration takes too many data, you may reduce the xxx_pick_number parameters.

[njzjz]

Conflicts need to be resolved.

[codecov-commenter]

Codecov Report

Merging #840 (735197d) into devel (741f4cd) will increase coverage by 0.01%.
The diff coverage is 100.00%.

@@            Coverage Diff             @@
##            devel     #840      +/-   ##
==========================================
+ Coverage   38.00%   38.02%   +0.01%     
==========================================
  Files          99       99              
  Lines       17756    17759       +3     
==========================================
+ Hits         6749     6752       +3     
  Misses      11007    11007              

Impacted Files	Coverage Δ
dpgen/generator/arginfo.py	99.27% <100.00%> (+<0.01%)	⬆️
dpgen/simplify/arginfo.py	96.55% <100.00%> (+0.25%)	⬆️

Help us with your feedback. Take ten seconds to tell us how you rate us. Have a feature suggestion? Share it here.