nomad-coe / nomad-simulations / 16644176505

Builds Branch Commit Type Ran Committer Via Coverage
16644176505 qc-single-reference Merge origin/develop into qc-single-reference Pull #187 EBB2675 github
70.56
16643654303 develop Fix: geometric‑space normalisation for systems without Cells (#204) * Cell/GeometricSpace: delegate to parent ModelSystem for ASE Atoms and demote missing‑lattice message to info * minor modifications according to ladinesa's review push web-flow github
69.77
16592894304 fix-geometric-space-warning minor modifications according to ladinesa's review Pull #204 EBB2675 github
69.77
16591520743 fix-geometric-space-warning Cell/GeometricSpace: delegate to parent ModelSystem for ASE Atoms and demote missing‑lattice message to info push EBB2675 github
69.77
16520008250 qc-single-reference add test_integrals.py, fix the unit Pull #187 EBB2675 github
69.36
16518265246 qc-single-reference create test_molecular_orbitals.py Pull #187 EBB2675 github
68.37
16517816905 qc-single-reference add MolecularOrbitals.normalize Pull #187 EBB2675 github
67.42
16517490763 qc-single-reference remove mo_utils and related tests Pull #187 EBB2675 github
67.66
16517441108 qc-single-reference cleanup integrals Pull #187 EBB2675 github
68.02
16517149572 qc-single-reference finalize MolecularOrbitals, full compatibility with TREXIO Pull #187 EBB2675 github
68.23
16516690702 qc-single-reference add imaginary part of the mo coefficients Pull #187 EBB2675 github
68.43
16516550306 qc-single-reference remove value from MOs Pull #187 EBB2675 github
68.42
16515962649 h5md-refactor working h5md basic system Pull #196 jrudz github
68.2
16498507667 qc-single-reference Mesh.type : 'tangent' instead of 'tan' Pull #187 EBB2675 github
68.46
16496582881 qc-single-reference add a note on MolecularOrbitals.value (= MolecularOrbitals.mo_coefficients Pull #187 EBB2675 github
68.46