nomad-coe / nomad-simulations

80%

develop: 90%

LAST BUILD ON BRANCH v0.0.6

branch: v0.0.6

CHANGE BRANCH

x

Reset

Sync Branches

• v0.0.6
• 100-different-structure-classes
• 100-moving-simulation-workflow-definitions-to-this-repo
• 100-trying-restructured-workflows
• 101-complete-basis-set-migration
• 106-allowing-311-python-version
• 110-using-hdf5dataset-for-greens-functions-properties
• 113-add-force-field-schema
• 113-add-force-field-schema-GPT-fill
• 115-issues-with-dft-xc-extraction
• 126-minor-fixes
• 130-atom-centered-basis-set
• 131-add-mkdocstrings-to-docu
• 136-add-some-methods-for-the-cell
• 138-define-n_atoms_per_unit_cell-for-tb-model-method
• 143-physicalproperty-rank-checks-broken
• 143-physicalproperty-rank-checks-broken-2
• 180-check-creation-of-composition-formula
• 212-electronic-structure-navigation
• 225-decide-exact-usage-of-is_representative
• 240-disambiguate-crystal-symmetry-symbols
• 242-move-wyckoff-to-positions
• 244-enforce-system-tree-integrity
• 28-add-md-relevant-outputs
• 4-documentation-modelmethod-numericalsettings
• 4-documentation-modelsystem-atomsstate
• 4-documentation-outputs-physicalproperty
• 47-add-thermodynamics-output
• 55-add-electronicgreensfunction-and-electronicselfenergy-properties
• 73-modelsystem-for-h5md
• 86-implement-hdf5datasets-for-potentially-large-quantities
• 9-add-unit-testing
• 92-further-abstraction-in-modelmethod
• 94-fix-readme
• 98-adding-isort-for-the-formatting
• JFRudzinski-patch-1
• adapting-new-entry-points-structure
• add-representation-section
• add-workflow-tests
• add-workflows
• add_cff_file
• add_system_orbitals
• add_zenodo_doi
• adds_to_131
• ammend_phys_prop
• atom-centered-basis-set
• bump_dependencies
• cg-particle-support
• cg-particle-support-JFR
• cgbeadstate
• cgbeadstate-2
• cgbeadstate-2-div
• charge-density-h5
• cicd_python_version
• clarify_subsystem_referencing
• clean_electronic
• clean_schema
• coupled_cluster
• develop
• disable-workflow-ref-tests
• docs_workflows
• documentation
• documentation-sprint
• extend-workflows
• extend_equalities
• fix-bond-list
• fix-docstrings-modelsystem
• fix-geometric-space-warning
• fix-h5md-test
• fix_equal_operator_in_cell
• fix_particle_indices
• fix_pipeline
• fixes
• fixing_repo_release
• h5md-refactor
• hot-fix
• hot-fix-model-system
• logger-decorator
• migrate-md
• nmr-schema-atom-labels
• orbitals-allow-l0
• patch-bad-import
• phys_prop_2025-05-16
• physical-property-tweaking
• physical-property-tweaking-rebase
• playing_graphviz
• positive_data_types
• qc-model-method-contributions
• qc-single-reference
• quick_fix_workflow
• redo-physical-property
• redo-physical-property-JFR
• refactoring-model-system
• remove-dependency-of-placeholder
• remove_phys_prop
• remove_phys_prop-EBB-test
• remove_phys_prop-JFR-test
• revert-243-extend-workflows
• ri-approximation
• shape_decorators
• sprint-dft-qchem
• subroutine_name
• subsection_index
• test-branch
• test_new_physical_props
• test_phys_prop_annotations
• test_push
• update-pip-installation-without-index
• update_link
• utils_check_simulation_cell
• v0.0.0
• v0.0.1
• v0.0.2
• v0.0.3
• v0.0.4
• v0.0.5
• v0.0.7
• v0.1.0
• v0.1.1
• v0.1.2
• v0.2.1
• v0.3.1
• v0.3.2
• v0.4.0
• v0.5.0
• version_tag
• warnings_and_errors

Build # 10614586681

Build Type

push

github

Committed by web-flow

Commit Message

101 complete basis set migration (#102)

- Migrate / Add the following basis sets:

  - plane waves (no pseudopotentials)
  - LAPW
  -- revised structure centered on l-channels (similar to Gulans' uploads) 
  -- automatic type detection (new)
  -- scaffhold generator (new)
  - GPW
  - AtomCentered (just placeholder)

- Add testing for all features (new)
- Touch up `Mesh`
- Add normalization flow decorators to `general.py`

---------

Co-authored-by: ndaelman <ndaelman@physik.hu-berlin.de>
Co-authored-by: nathan <n.daelman@hotmail.com>

Run Details

228 of 259 new or added lines in 3 files covered. (88.03%)

1989 of 2485 relevant lines covered (80.04%)

0.8 hits per line