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autotest: add the interface of ABACUS in autotest #834

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merged 8 commits into from
Aug 12, 2022

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pxlxingliang
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@kevinwenminion where should the document of abacus+auto_test place?

@wanghan-iapcm
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Please fix the issue in the UTs

@pxlxingliang
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Please fix the issue in the UTs

There have some difficult, I don't know how to deal with this situation.
Some codes will call the abacus/relax system in dptata, which is just implemented in devel branch at last week, it seems dpgen will not call the codes of dpdata in devel branch.

@wanghan-iapcm
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Please fix the issue in the UTs

There have some difficult, I don't know how to deal with this situation. Some codes will call the abacus/relax system in dptata, which is just implemented in devel branch at last week, it seems dpgen will not call the codes of dpdata in devel branch.

OK I will release a new version of dpdata

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codecov-commenter commented Aug 3, 2022

Codecov Report

Merging #834 (c2983ba) into devel (db6c8f1) will increase coverage by 1.29%.
The diff coverage is 80.27%.

@@            Coverage Diff             @@
##            devel     #834      +/-   ##
==========================================
+ Coverage   36.10%   37.40%   +1.29%     
==========================================
  Files          97       99       +2     
  Lines       17161    17754     +593     
==========================================
+ Hits         6196     6640     +444     
- Misses      10965    11114     +149     
Impacted Files Coverage Δ
dpgen/auto_test/run.py 0.00% <0.00%> (ø)
dpgen/auto_test/lib/util.py 15.21% <20.00%> (+0.44%) ⬆️
dpgen/auto_test/reproduce.py 6.08% <33.33%> (+0.68%) ⬆️
dpgen/auto_test/common_prop.py 38.70% <35.71%> (+0.55%) ⬆️
dpgen/auto_test/common_equi.py 63.15% <70.83%> (+1.56%) ⬆️
dpgen/auto_test/Elastic.py 63.02% <76.36%> (+13.33%) ⬆️
dpgen/auto_test/Gamma.py 62.84% <78.12%> (+1.71%) ⬆️
dpgen/auto_test/ABACUS.py 79.35% <79.35%> (ø)
dpgen/auto_test/refine.py 84.21% <83.33%> (+2.96%) ⬆️
dpgen/auto_test/lib/abacus.py 84.75% <84.75%> (ø)
... and 20 more

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@wanghan-iapcm
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dpdata v0.2.8 has released. the issue in the UT is fixed.

By PR #801 the calculation of gamma line is supported. This causes the conflict. Please also support the gamma line calculation with abacus and resolve the conflict. Thank you

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@kevinwenminion where should the document of abacus+auto_test place?

Maybe we can also first add the documents and examples in dpgen wiki.

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LGTM

@pxlxingliang
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@kevinwenminion where should the document of abacus+auto_test place?

Maybe we can also first add the documents and examples in dpgen wiki.

@kevinwenminion I have no permission to edit the wiki. Can I send you the modification, and then you do the edition?

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@kevinwenminion where should the document of abacus+auto_test place?

Maybe we can also first add the documents and examples in dpgen wiki.

@kevinwenminion I have no permission to edit the wiki. Can I send you the modification, and then you do the edition?
Sure, I can help to add to the wiki.

@wanghan-iapcm wanghan-iapcm merged commit 32d3973 into deepmodeling:devel Aug 12, 2022
@pxlxingliang
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@kevinwenminion please check the attached file.

Task-type.md

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@kevinwenminion please check the attached file.

Task-type.md

Got it with thanks.

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4 participants