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stfc / aiida-chemshell / 28108527196
70%

Build:
DEFAULT BRANCH: main
Ran 24 Jun 2026 03:09PM UTC
Jobs 1
Files 14
Run time 1min
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24 Jun 2026 03:07PM UTC coverage: 63.268% (-21.9%) from 85.146%
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CLF-Ultra geometry optimisation workchain (#9)

Expands the existing geometry optimisation workchain with the optional ability to use the resulting optimisation path for fine-tuning of a MLIP model via the aiida-mlip plugin.

484 of 765 relevant lines covered (63.27%)

0.63 hits per line

Coverage Regressions

Lines Coverage ∆ File
55
51.2
-22.04% aiida_chemshell/opt/conda/lib/python3.12/site-packages/aiida_chemshell/workflows/optimisation.py
32
89.29
-0.37% aiida_chemshell/opt/conda/lib/python3.12/site-packages/aiida_chemshell/calculations/base.py
7
80.2
-3.14% aiida_chemshell/opt/conda/lib/python3.12/site-packages/aiida_chemshell/parsers/base.py
1
72.73
-1.47% aiida_chemshell/opt/conda/lib/python3.12/site-packages/aiida_chemshell/utils.py
Jobs
ID Job ID Ran Files Coverage
1 28108527196.1 24 Jun 2026 03:09PM UTC 14
63.27
GitHub Action Run
Source Files on build 28108527196
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  • List 14
  • Changed 4
  • Source Changed 0
  • Coverage Changed 4
Coverage ∆ File Lines Relevant Covered Missed Hits/Line
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