FAIRmat-NFDI / nomad-simulations / 29045851850

Builds Branch Commit Type Ran Committer Via Coverage
29045851850 develop Fix high-symmetry k-point normalization crashes via SeeKpath (#403, closes #401) `KMesh.high_symmetry_points` resolution relied on ASE's Bravais-lattice objects, whose attributes did not always match NOMAD's stored Pearson/Bravais label; the unca... push web-flow github
86.1
29044829132 fix-kmesh-high-symmetry-ase-lattice-mismatch Explain in-code why only GAMMA is remapped to Gamma Expand the comment on the label conversion: SeeKpath's native HPKOT labels are kept as-is, with GAMMA -> Gamma the sole deliberate exception for downstream name-matching compatibility; the full ... Pull #403 ndaelman-hu github
86.07
29044006682 fix-kmesh-high-symmetry-ase-lattice-mismatch Feed SeeKpath from the schema directly, dropping the ASE round-trip resolve_high_symmetry_points built an ASE Atoms via to_ase_atoms only to immediately unpack it into the (cell, scaled_positions, numbers) tuple SeeKpath needs; no ASE algorithm w... Pull #403 ndaelman-hu github
86.07
29043135066 fix-kmesh-high-symmetry-ase-lattice-mismatch Keep SeeKpath native label spelling; defer label conventions to #409 Revert the title-casing of spelled-out Greek k-point labels. The wider label convention question (capitalization of SIGMA/DELTA/... and HPKOT vs Setyawan-Curtarolo naming) is ha... Pull #403 ndaelman-hu github
86.1
29042927576 fix-kmesh-high-symmetry-ase-lattice-mismatch Normalize all spelled-out Greek k-point labels, not only Gamma SeeKpath spells Greek-letter high-symmetry points in upper case (GAMMA, SIGMA, ...). The conversion only title-cased GAMMA, leaving labels such as SIGMA_0 upper case and inconsistent.... Pull #403 ndaelman-hu github
86.1
29029973558 fix-kmesh-high-symmetry-ase-lattice-mismatch Document the shared symmetry_tolerance and its schema-wide effect Annotate the Symmetry Information section of the ModelSystem explanation with the meaning of configuration.symmetry_tolerance (spglib symprec, 0.01 angstrom default), its effect on... Pull #403 ndaelman-hu github
86.1
29029754016 fix-kmesh-high-symmetry-ase-lattice-mismatch Derive SeeKpath k-points at the same tolerance as MatID symmetry MatID's symmetry_tol and SeeKpath's symprec are the same spglib parameter, but the stored bravais_lattice used configuration. symmetry_tolerance (0.1) while resolve_high_symmetry_po... Pull #403 ndaelman-hu github
86.1
29027032505 fix-kmesh-high-symmetry-ase-lattice-mismatch Address Copilot review on merged SeeKpath k-point resolution - Catch SymmetryDetectionError (raised by seekpath.get_path when spglib cannot detect symmetry; does not derive from ValueError) so it no longer escapes and crashes normalization - ... Pull #403 ndaelman-hu github
86.09
29016415064 fix-kmesh-high-symmetry-ase-lattice-mismatch Use SeeKpath for high-symmetry k-point resolution (#405) Replace the ASE-based high-symmetry k-point resolution with SeeKpath (HPKOT recipe). ASE classifies the bare cell from its metrics alone and cannot accept an external symmetry analysis, so ... Pull #403 web-flow github
86.06
29015941064 develop Add geometry optimization tests for flat trajectories and untimed outputs (#408) - Parametrize `test_energies` with a fully flat trajectory (all energies identical): `energies` is recorded but `final_energy_difference` stays unset. - Add an end... push web-flow github
85.94
29013908928 fix-kmesh-use-seekpath Regenerate schema docs for updated high_symmetry_points description Pull #405 ndaelman-hu github
86.06
29013417205 fix-kmesh-use-seekpath Address review feedback on SeeKpath k-point resolution - Initialize special_points before the model-system loop so degenerate inputs (empty list, no representative system, no primitive representation) return None instead of raising UnboundLoc... Pull #405 ndaelman-hu github
86.06
28902475771 test-geometry-optimization-edge-cases Add geometry optimization tests for flat trajectories and untimed outputs - Parametrize `test_energies` with a fully flat trajectory (all energies identical): `energies` is recorded but `final_energy_difference` stays unset. - Add an end-to-end... Pull #408 ndaelman-hu github
85.94
28901695610 norm-migration Add coverage analysis and review report for PRs #373/#376 push ndaelman-hu github
85.13
28798113320 develop check and amend usage of atom vs. particle (#407) * check and amend usage of atom vs. particle * Update src/nomad_simulations/schema_packages/model_system.py Co-authored-by: Esma B. Boydas <80156958+EBB2675@users.noreply.github.com> * Update s... push web-flow github
85.92