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add data type; refactor methods#299

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wanghan-iapcm merged 5 commits into
deepmodeling:develfrom
njzjz:refactor_data_type
Jun 6, 2022
Merged

add data type; refactor methods#299
wanghan-iapcm merged 5 commits into
deepmodeling:develfrom
njzjz:refactor_data_type

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@njzjz

@njzjz njzjz commented Jun 4, 2022

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  • add DataType to manage types of data
  • refactor data checking to check type and shape of data
    ** fix incorrect data type in some codes
  • refactor methods including sub_system, append, sort_atom_types, shuffle, pick_atom_idx, and merge methods in LabeledSystem into those in System

njzjz added 3 commits June 4, 2022 05:07
* add DataType to manage types of data
* refactor data checking to check type and shape of data
** fix incorrect data type in some codes
* refactor methods including sub_system, append, sort_atom_types, shuffle, pick_atom_idx, and merge methods in LabeledSystem into those in System
@codecov-commenter

codecov-commenter commented Jun 4, 2022

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Codecov Report

Merging #299 (56470af) into devel (5c4008d) will decrease coverage by 0.01%.
The diff coverage is 90.35%.

@@            Coverage Diff             @@
##            devel     #299      +/-   ##
==========================================
- Coverage   81.57%   81.56%   -0.02%     
==========================================
  Files          62       62              
  Lines        5244     5257      +13     
==========================================
+ Hits         4278     4288      +10     
- Misses        966      969       +3     
Impacted Files Coverage Δ
dpdata/plugins/ase.py 67.79% <ø> (ø)
dpdata/system.py 84.65% <89.42%> (-0.59%) ⬇️
dpdata/bond_order_system.py 68.11% <100.00%> (+3.32%) ⬆️
dpdata/cp2k/output.py 97.35% <100.00%> (ø)
dpdata/pwmat/atomconfig.py 97.59% <100.00%> (ø)
dpdata/pymatgen/molecule.py 91.66% <100.00%> (ø)
dpdata/xyz/quip_gap_xyz.py 93.16% <100.00%> (ø)

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@wanghan-iapcm wanghan-iapcm left a comment

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brilliant idea

@wanghan-iapcm wanghan-iapcm merged commit 31552db into deepmodeling:devel Jun 6, 2022
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3 participants