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fix cp2k 2023 output#533

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wanghan-iapcm merged 7 commits intodeepmodeling:develfrom
link89:fix-cp2k-2023-output
Sep 6, 2023
Merged

fix cp2k 2023 output#533
wanghan-iapcm merged 7 commits intodeepmodeling:develfrom
link89:fix-cp2k-2023-output

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@link89 link89 commented Sep 4, 2023

fix #508, #507

@njzjz njzjz changed the base branch from master to devel September 4, 2023 16:11
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Please resolve conflicts.

@njzjz njzjz linked an issue Sep 4, 2023 that may be closed by this pull request
link89 and others added 2 commits September 5, 2023 00:22
@link89 link89 requested a review from njzjz September 4, 2023 16:25
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link89 commented Sep 4, 2023

Fix conflict and refactor the implementation on devel branch

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codecov bot commented Sep 4, 2023

Codecov Report

Patch coverage: 100.00% and project coverage change: +0.01% 🎉

Comparison is base (6ed3c44) 82.96% compared to head (3b3d720) 82.97%.

❗ Current head 3b3d720 differs from pull request most recent head ed22ca6. Consider uploading reports for the commit ed22ca6 to get more accurate results

Additional details and impacted files
@@            Coverage Diff             @@
##            devel     #533      +/-   ##
==========================================
+ Coverage   82.96%   82.97%   +0.01%     
==========================================
  Files          73       73              
  Lines        6497     6491       -6     
==========================================
- Hits         5390     5386       -4     
+ Misses       1107     1105       -2     
Files Changed Coverage Δ
dpdata/cp2k/output.py 97.84% <100.00%> (+0.56%) ⬆️

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

link89 and others added 3 commits September 5, 2023 00:42
Signed-off-by: link89 <xuweihong.cn@gmail.com>
Signed-off-by: link89 <xuweihong.cn@gmail.com>
@wanghan-iapcm wanghan-iapcm merged commit ec7985b into deepmodeling:devel Sep 6, 2023
@njzjz njzjz linked an issue Sep 6, 2023 that may be closed by this pull request
@njzjz njzjz linked an issue Sep 6, 2023 that may be closed by this pull request
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Successfully merging this pull request may close these issues.

[BUG] dpdata support cp2k v2023.1 cp2k 2023 changes its output format DPGEN with CP2K-2022.1[BUG] DPGEN with cp2k2022.1[BUG]

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