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Supplementary unittests for merge_traj function to detect issue #957 #961

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merged 7 commits into from
Dec 3, 2022

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Chengqian-Zhang
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The added unittest is to check that the process of extracting the configuration from model_devi.out to generate the first principles calculation task is correct.
When issue #957 exists:
j2vzixdu0g
When issue #957 is solved:
uzvvdHkD29

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codecov-commenter commented Sep 21, 2022

Codecov Report

Base: 39.42% // Head: 39.48% // Increases project coverage by +0.05% 🎉

Coverage data is based on head (09f07e5) compared to base (a4b876b).
Patch coverage: 53.33% of modified lines in pull request are covered.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel     #961      +/-   ##
==========================================
+ Coverage   39.42%   39.48%   +0.05%     
==========================================
  Files          99       99              
  Lines       17979    17989      +10     
==========================================
+ Hits         7089     7103      +14     
+ Misses      10890    10886       -4     
Impacted Files Coverage Δ
dpgen/simplify/simplify.py 0.00% <0.00%> (ø)
dpgen/generator/run.py 65.09% <100.00%> (+0.38%) ⬆️
dpgen/simplify/arginfo.py 100.00% <100.00%> (ø)

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@HuangJiameng
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Can #958 replaced by this PR? If so I will close #958.

@Chengqian-Zhang
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I think #958 can be replaced by this pr. @HuangJiameng

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tests/generator/test_make_fp.py Outdated Show resolved Hide resolved
@AnguseZhang AnguseZhang merged commit 572fbfd into deepmodeling:devel Dec 3, 2022
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Successfully merging this pull request may close these issues.

[BUG] Generated the same coordinate file in make_fp step after turning on the merge_traj function
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