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Add support for 'deepmd/mixed' format with dpdata.MultiSystems #422

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merged 8 commits into from
Feb 23, 2023

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iProzd
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@iProzd iProzd commented Feb 19, 2023

Add support for 'deepmd/mixed' format with dpdata.MultiSystems

  1. Support dump from dpdata.MultiSystems to mixed type format:
    dpdata.MultiSystems.to_deepmd_mixed('dir_name_mixed')
  2. Support load from mixed type format to dpdata.MultiSystems:
    dpdata.MultiSystems.load_systems_from_file('dir_name_mixed', fmt='deepmd/mixed')

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iProzd commented Feb 19, 2023

I've added unittest for this, but I'm wondering where to add the docs.

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codecov-commenter commented Feb 19, 2023

Codecov Report

Base: 82.39% // Head: 82.35% // Decreases project coverage by -0.04% ⚠️

Coverage data is based on head (a0951a0) compared to base (18508af).
Patch coverage: 81.57% of modified lines in pull request are covered.

❗ Current head a0951a0 differs from pull request most recent head 17edd35. Consider uploading reports for the commit 17edd35 to get more accurate results

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Additional details and impacted files
@@            Coverage Diff             @@
##            devel     #422      +/-   ##
==========================================
- Coverage   82.39%   82.35%   -0.04%     
==========================================
  Files          67       68       +1     
  Lines        5963     6182     +219     
==========================================
+ Hits         4913     5091     +178     
- Misses       1050     1091      +41     
Impacted Files Coverage Δ
dpdata/format.py 88.33% <50.00%> (-1.33%) ⬇️
dpdata/deepmd/mixed.py 80.11% <80.11%> (ø)
dpdata/system.py 85.40% <83.78%> (-0.14%) ⬇️
dpdata/plugins/deepmd.py 67.21% <94.44%> (+4.71%) ⬆️

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iProzd commented Feb 19, 2023

@wanghan-iapcm @njzjz

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njzjz commented Feb 19, 2023

The docs can be automatically generated in https://deepmodeling--422.org.readthedocs.build/projects/dpdata/en/422/formats.html

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@wanghan-iapcm wanghan-iapcm left a comment

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I find the UT is trivial: All systems has the same types and numbers of atoms. Please provide tests for the cases

  • systems has the same total number of atoms but different atom types,
  • systems has different total numbers of atoms,

and see if your code is working as it was designed.

The doc for the mix type is also missing. Please provide the doc.

@iProzd iProzd requested review from wanghan-iapcm and njzjz and removed request for wanghan-iapcm and njzjz February 21, 2023 07:29
dpdata/plugins/deepmd.py Show resolved Hide resolved
@wanghan-iapcm wanghan-iapcm enabled auto-merge (squash) February 23, 2023 02:37
@wanghan-iapcm wanghan-iapcm merged commit d622c95 into deepmodeling:devel Feb 23, 2023
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4 participants