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nomad-coe / nomad-simulations
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Repo Added 04 Jun 2024 10:07AM UTC
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12 Aug 2025 11:47AM UTC coverage: 70.496% (+0.8%) from 69.696%
16907926789

Pull #187

github

EBB2675
add test_integrals.py, fix the unit
Pull Request #187: Quantum chemistry part I - single reference methods

189 of 231 new or added lines in 5 files covered. (81.82%)

156 existing lines in 3 files now uncovered.

2148 of 3047 relevant lines covered (70.5%)

0.7 hits per line

Relevant lines Covered
Build:
Build:
3047 RELEVANT LINES 2148 COVERED LINES
0.7 HITS PER LINE
Source Files on qc-single-reference
  • Tree
  • List 38
  • Changed 3
  • Source Changed 0
  • Coverage Changed 3
Coverage ∆ File Lines Relevant Covered Missed Hits/Line

Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
16907926789 qc-single-reference add test_integrals.py, fix the unit Pull #187 12 Aug 2025 11:49AM UTC EBB2675 github
70.5
16644176505 qc-single-reference Merge origin/develop into qc-single-reference Pull #187 31 Jul 2025 08:39AM UTC EBB2675 github
70.56
16520008250 qc-single-reference add test_integrals.py, fix the unit Pull #187 25 Jul 2025 10:39AM UTC EBB2675 github
69.36
16518265246 qc-single-reference create test_molecular_orbitals.py Pull #187 25 Jul 2025 09:08AM UTC EBB2675 github
68.37
16517816905 qc-single-reference add MolecularOrbitals.normalize Pull #187 25 Jul 2025 08:44AM UTC EBB2675 github
67.42
16517490763 qc-single-reference remove mo_utils and related tests Pull #187 25 Jul 2025 08:27AM UTC EBB2675 github
67.66
16517441108 qc-single-reference cleanup integrals Pull #187 25 Jul 2025 08:24AM UTC EBB2675 github
68.02
16517149572 qc-single-reference finalize MolecularOrbitals, full compatibility with TREXIO Pull #187 25 Jul 2025 08:09AM UTC EBB2675 github
68.23
16516690702 qc-single-reference add imaginary part of the mo coefficients Pull #187 25 Jul 2025 07:44AM UTC EBB2675 github
68.43
16516550306 qc-single-reference remove value from MOs Pull #187 25 Jul 2025 07:36AM UTC EBB2675 github
68.42
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