FAIRmat-NFDI / nomad-simulations
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Repo Added 02 Jan 2026 09:31AM UTC

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240-disambiguate-crystal-symmetry-symbols-port

add-bsdft

add-generic-mass

add-legend

add-semi-empirical-methods

add-sic

add-workflow-docs

archive_data_update

auto-generate-docs

basis-set-canonicalization

change-pp-atomsstate-ref-direction

determinant-fix

develop

dft-type

distinguish-modelmethod-numerical-settings

extend_forcefield_parameters_v2

fix-basis-set-container

fix-deploy-action

fix-orbital-localization

fix-particle-cgbeadstate

fix-workflow

fix/issue-126-kmesh-normalization-order

hdf5-datasets-for-bulky-numerics

integrate-atom-parameters

libxc-consistency

local-coupled-cluster

metadata-extractor

migrate-tutorial

mo-cube

multireference-qc

nao

nonlocal-correlation

norm-migration

norm-migration-patch

oniom-methods

orb-volume

post-transfer-hygiene

rdf

refactor-explanation-docs

refactor-explanation-docs-p186-integration

rename-qc-methods-for-consistency

replace_getattr_with_direct_access

rm-eln-annotations

tighten-atomsstate-definition

typed-physical-constraints

v0.6.0

v0.7.0

warnings_and_errors

warnings_and_errors-JFR

Committed 05 May 2026 09:10AM UTC coverage: 85.251% (+0.1%) from 85.155%

Build # 25367732319

Build Type

Pull #385

github

Committed by

EBB2675

Commit Message

minimal initial implementation

Pull Request Pull Request #385: Basis Set canonicalization

Coverage Stats

94 of 98 new or added lines in 4 files covered. (95.92%)

9254 of 10855 relevant lines covered (85.25%)

2.56 hits per line

Relevant lines Covered

10855 RELEVANT LINES 9254 COVERED LINES

2.56 HITS PER LINE

Source Files on develop

Recent builds

Builds	Branch	Commit	Type	Ran	Committer	Via	Coverage
25367732319	basis-set-canonicalization	minimal initial implementation	Pull #385	05 May 2026 09:12AM UTC	EBB2675	github	85.25
25165880027	determinant-fix	determinant fix	push	30 Apr 2026 12:41PM UTC	EBB2675	github	85.16
25052235862	nao	regenerate docs	Pull #379	28 Apr 2026 12:17PM UTC	EBB2675	github	85.22
25051826765	nao	NAO schema extension	Pull #379	28 Apr 2026 12:07PM UTC	EBB2675	github	85.22
24843349547	develop	patches during normalization migration (#373) Critical fixes and improvements for migrating normalizers to nomad-simulations and enabling CLI-based parsing workflows. ## Normalization & Schema Fixes - Fix context-dependent output-system...	push	23 Apr 2026 03:19PM UTC	web-flow	github	85.16
24834622967	norm-migration	Fix ruff lint issues in test_pr_validation.py - Add sys import - Replace exit() with sys.exit() - Auto-format with ruff	Pull #373	23 Apr 2026 12:16PM UTC	ndaelman-hu	github	85.13
24767155520	orb-volume	add a draft imülementation of the orbital volume visualization	Pull #378	22 Apr 2026 08:00AM UTC	EBB2675	github	84.1
24734289512	norm-migration	Refactor GeometryOptimization.map_tasks into smaller helper methods Split the large 76-line map_tasks method into focused helper methods: - _map_tasks_from_outputs(): Handles task creation from outputs - _map_tasks_from_model_system(): Handles f...	Pull #373	21 Apr 2026 04:34PM UTC	ndaelman-hu	github	85.13
24722944380	norm-migration	Fix test_resolve_normalization_factor by using fixture properly The test now uses the fixture's properly normalized structure directly instead of trying to manually construct a new hierarchy. This preserves the metainfo parent relationships neede...	Pull #373	21 Apr 2026 12:43PM UTC	ndaelman-hu	github	84.88
24663972854	norm-migration	Apply ruff formatting	Pull #373	20 Apr 2026 11:29AM UTC	ndaelman-hu	github	84.84

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