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feats(ABACUS): auto convert POSCAR to STRU; auto fill pp_file name to…#63

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kevinwenminion merged 8 commits intodeepmodeling:devel-1.2.0from
ZLI-afk:v1.2
Apr 17, 2024
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feats(ABACUS): auto convert POSCAR to STRU; auto fill pp_file name to…#63
kevinwenminion merged 8 commits intodeepmodeling:devel-1.2.0from
ZLI-afk:v1.2

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@ZLI-afk ZLI-afk commented Apr 15, 2024

  1. feats(ABACUS): auto convert POSCAR to STRU; auto fill pp_file name to STRU
  2. feat(submit): support workflow submit only without result hearing

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codecov bot commented Apr 15, 2024

Codecov Report

Attention: Patch coverage is 56.00000% with 22 lines in your changes are missing coverage. Please review.

Project coverage is 59.57%. Comparing base (13094f3) to head (a6124c4).
Report is 1 commits behind head on devel-1.2.0.

Files Patch % Lines
apex/core/calculator/lib/abacus_utils.py 45.45% 6 Missing ⚠️
apex/core/common_equi.py 50.00% 6 Missing ⚠️
apex/core/calculator/ABACUS.py 57.14% 3 Missing ⚠️
apex/core/property/Elastic.py 62.50% 3 Missing ⚠️
apex/utils.py 50.00% 3 Missing ⚠️
apex/core/calculator/VASP.py 83.33% 1 Missing ⚠️
Additional details and impacted files
@@               Coverage Diff               @@
##           devel-1.2.0      #63      +/-   ##
===============================================
- Coverage        59.65%   59.57%   -0.09%     
===============================================
  Files               55       55              
  Lines             6243     6285      +42     
===============================================
+ Hits              3724     3744      +20     
- Misses            2519     2541      +22     

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@kevinwenminion kevinwenminion merged commit 7dd9133 into deepmodeling:devel-1.2.0 Apr 17, 2024
cityufcc pushed a commit to cityufcc/APEX that referenced this pull request Nov 15, 2025
feats(ABACUS): auto convert POSCAR to STRU; auto fill pp_file name to…
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2 participants