nomad-coe / nomad-simulations / 18311673721

Builds Branch Commit Type Ran Committer Via Coverage
18311673721 sprint-dft-qchem remove none MEnum Pull #237 EBB2675 github
91.42
18306260994 sprint-dft-qchem minor docstring modifications Pull #237 EBB2675 github
91.42
18305930503 sprint-dft-qchem add README for LibXC canonicalization pipeline Pull #237 EBB2675 github
91.42
18280117379 sprint-dft-qchem sprint-dft-qchem: apply changes atop origin/develop (clean history) Pull #237 EBB2675 github
91.42
18279971858 sprint-dft-qchem bundle tests together Pull #237 EBB2675 github
91.42
18279872554 sprint-dft-qchem atom centered basis set and related metadata definitions (#259) * migrate atom centered basis set to this branch * add tests, finalize AtomCenteredFunction and basis set * remove padding and truncation logic * fix according to reviews * fix A... Pull #237 EBB2675 github
91.42
18279639165 develop atom centered basis set and related metadata definitions (#259) * migrate atom centered basis set to this branch * add tests, finalize AtomCenteredFunction and basis set * remove padding and truncation logic * fix according to reviews * fix A... push web-flow github
90.85
18279240887 atom-centered-basis-set fix tests Pull #259 EBB2675 github
90.85
18276741493 atom-centered-basis-set docstring modifications according to reviews Pull #259 EBB2675 github
90.85
18195276434 add-representation-section Remove unused length and angle vector properties from GeometricSpace and Representation classes - Removed length_vector_a/b/c and angle_vectors_b_c/a_c/a_b from both GeometricSpace and Representation classes - These properties were automatically ... push ndaelman github
90.7
18191105777 v0.5.0 Add workflow tests (#256) * Fix mapping of in-outputs * General workflow tests * Add geometry optimization test * Add molecular dynamics test * Add phonon test * Revert removed utils test * Move log_output fixture * Add single point test ... push web-flow github
90.66
18009046070 atom-centered-basis-set avoid second-guessing ECP family name Pull #259 EBB2675 github
90.85
18008783015 atom-centered-basis-set remove excessively detailed primitive_normalization quantity Pull #259 EBB2675 github
90.82
18008575862 atom-centered-basis-set remove getattr and hasattr Pull #259 EBB2675 github
90.82
18005861053 atom-centered-basis-set simplify handling combined shells Pull #259 EBB2675 github
90.8