nomad-coe / nomad-simulations / 18496245040

Builds Branch Commit Type Ran Committer Via Coverage
18496245040 sprint-dft-qchem add range_separation_function to XCComponent Pull #237 EBB2675 github
90.83
18496044433 sprint-dft-qchem add FORA and IORA to Relativity Pull #237 EBB2675 github
90.83
18495916699 sprint-dft-qchem improve surface_tessellation, add TODO Pull #237 EBB2675 github
90.83
18491893775 sprint-dft-qchem move OrbitalLocalization to the same lvl as Wannier Pull #237 EBB2675 github
90.83
18491717729 sprint-dft-qchem fix ambiguous docstring Pull #237 EBB2675 github
90.83
18406667331 sprint-dft-qchem update test names under test_libxc.py Pull #237 EBB2675 github
90.83
18406582149 sprint-dft-qchem add one more test for camb3lyp Pull #237 EBB2675 github
90.83
18406449838 sprint-dft-qchem update xc.functional_key Pull #237 EBB2675 github
90.83
18404839997 migrate-md add MDAnalysis as dependency Pull #261 JFRudzinski github
82.13
18404267445 sprint-dft-qchem remove unused test from test_libxc.py Pull #237 EBB2675 github
90.83
18403000842 sprint-dft-qchem remove unused test from test_libxc.py Pull #237 EBB2675 github
91.4
18401789762 sprint-dft-qchem ruff Pull #237 EBB2675 github
91.32
18401672875 sprint-dft-qchem Update src/nomad_simulations/schema_packages/model_method.py Co-authored-by: Nathan Daelman <107392603+ndaelman-hu@users.noreply.github.com> Pull #237 web-flow github
91.32
18375428383 sprint-dft-qchem Update src/nomad_simulations/schema_packages/utils/libxc/README.md Co-authored-by: Nathan Daelman <107392603+ndaelman-hu@users.noreply.github.com> Pull #237 web-flow github
91.32
18345855658 sprint-dft-qchem Update src/nomad_simulations/schema_packages/model_method.py Co-authored-by: Nathan Daelman <107392603+ndaelman-hu@users.noreply.github.com> Pull #237 web-flow github
91.32