FAIRmat-NFDI / nomad-simulations
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coverage: 87.561% (-0.001%) from 87.562%
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Clean up per-step convergence evaluation in `GeometryOptimization` (#523)

* Remove redundant deep copy
* Remove per-task target lookup

9 of 9 new or added lines in 2 files covered. (100.0%)

10488 of 11978 relevant lines covered (87.56%)

4.38 hits per line

Relevant lines Covered
11978 RELEVANT LINES 10488 COVERED LINES
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Builds Branch Commit Type Ran Committer Via Coverage
39245777402 develop Clean up per-step convergence evaluation in `GeometryOptimization` (#523) * Remove redundant deep copy * Remove per-task target lookup push web-flow github
87.56
38773887328 develop Import `basis_set` in the schema entry point so the v1 GUI metainfo includes it (#531) Fixes the v1 archive browser failing with a dangling `/section_definitions/6` reference. push web-flow github
87.56
37938405303 develop `BaseMultireferenceMethod` inherits from `ModelMethodElectronic` (#527) Gives `MultireferenceSCF`, `MultireferenceCI` and `MultireferencePT` the `relativity` subsection (and `is_spin_polarized`) introduced in #501, so a relativistic Hamiltonian a... push web-flow github
87.56
37816846691 develop Resolve SCF convergence targets against each task output (#510) * Fix SCF convergence output resolution (#509) Resolve relative convergence paths against each task linked output instead of always using the final workflow output. Add option to p... push web-flow github
87.56
37799606337 develop 522 spurious files (#526) * remove spurious files * missed files --------- Co-authored-by: Joseph Rudzinski <jfrudzinski@dhcp-46-234.physik.hu-berlin.de> push web-flow github
87.4
37799067623 develop remove spurious files (#524) Co-authored-by: Joseph Rudzinski <jfrudzinski@dhcp-46-234.physik.hu-berlin.de> push web-flow github
87.4
37760706515 develop Add a pre-push hook for ruff checks (#517) Add a pre-push hook to run ruff checks and not let push if there are errors. By default, Git uses hooks from `.git/hooks/` which is not tracked. To use `.githooks` instead, run ``` git config --local co... push web-flow github
87.4
37517078136 develop Extract reusable SeeKpath path generator in `KSpaceFunctionalities` (#497) Add `resolve_special_points_and_path`, which returns HPKOT special points and contiguous path segments for any cell, including non-canonical ones; `resolve_high_symmetry_p... push web-flow github
87.4
37481347441 develop Fix nested task construction for geometry optimization (#492) Fix task creation in geometry optimization workflow * Make the results SinglePointResults instead of SimulationWorkflowResults to get rid of the warning * Add a calculation task to be... push web-flow github
87.37
37233461352 develop Enable workflow_dispatch on CI (#514) Allows dispatching the CI on demand, e.g. from nomad-distro-areaC's Trigger sub-CI workflow. push web-flow github
87.36
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