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Fix virial#324

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wanghan-iapcm merged 8 commits into
deepmodeling:develfrom
HuangJiameng:fix_virial
Jul 7, 2022
Merged

Fix virial#324
wanghan-iapcm merged 8 commits into
deepmodeling:develfrom
HuangJiameng:fix_virial

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@HuangJiameng

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https://github.com/deepmodeling/dpdata/discussions/319
now user can extract the virial data using "cp2k/aimd_output"

@wanghan-iapcm wanghan-iapcm requested a review from robinzyb July 1, 2022 11:16
Comment thread dpdata/cp2k/output.py Outdated
Signed-off-by: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com>
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codecov-commenter commented Jul 2, 2022

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Codecov Report

Merging #324 (43f5a05) into devel (7029230) will increase coverage by 0.54%.
The diff coverage is 82.20%.

@@            Coverage Diff             @@
##            devel     #324      +/-   ##
==========================================
+ Coverage   81.48%   82.03%   +0.54%     
==========================================
  Files          61       65       +4     
  Lines        5143     5660     +517     
==========================================
+ Hits         4191     4643     +452     
- Misses        952     1017      +65     
Impacted Files Coverage Δ
dpdata/cli.py 0.00% <0.00%> (ø)
dpdata/unit.py 88.15% <ø> (ø)
dpdata/plugins/amber.py 64.40% <33.33%> (-21.31%) ⬇️
dpdata/plugins/deepmd.py 62.50% <45.83%> (-31.38%) ⬇️
dpdata/plugins/gaussian.py 62.22% <46.87%> (-37.78%) ⬇️
dpdata/gaussian/gjf.py 74.75% <74.75%> (ø)
dpdata/driver.py 86.36% <86.36%> (ø)
dpdata/system.py 84.70% <87.80%> (+4.61%) ⬆️
dpdata/plugins/ase.py 74.32% <90.24%> (+8.86%) ⬆️
dpdata/ase_calculator.py 92.59% <92.59%> (ø)
... and 21 more

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Signed-off-by: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com>

@robinzyb robinzyb left a comment

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please add unittest for stress parser.

@HuangJiameng

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please add unittest for stress parser.

OK

@wanghan-iapcm wanghan-iapcm requested review from njzjz and robinzyb July 6, 2022 03:49
@wanghan-iapcm wanghan-iapcm merged commit 1a421e6 into deepmodeling:devel Jul 7, 2022
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6 participants