nomad-coe / nomad-simulations

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• v0.0.6
• develop
• 55-add-electronicgreensfunction-and-electronicselfenergy-properties
• 73-modelsystem-for-h5md
• 9-add-unit-testing
• 47-add-thermodynamics-output
• adapting-new-entry-points-structure
• version_tag
• v0.0.1
• v0.0.0
• 4-documentation-modelsystem-atomsstate
• 4-documentation-modelmethod-numericalsettings
• 4-documentation-outputs-physicalproperty
• 28-add-md-relevant-outputs
• 92-further-abstraction-in-modelmethod
• 94-fix-readme
• playing_graphviz
• fixing_repo_release
• v0.0.2
• 98-adding-isort-for-the-formatting
• 100-moving-simulation-workflow-definitions-to-this-repo
• 101-complete-basis-set-migration
• v0.0.3
• 106-allowing-311-python-version
• v0.0.4
• v0.0.5
• 110-using-hdf5dataset-for-greens-functions-properties
• update_link
• subroutine_name
• 86-implement-hdf5datasets-for-potentially-large-quantities
• 113-add-force-field-schema
• fix_pipeline
• utils_check_simulation_cell
• hot-fix-model-system
• 115-issues-with-dft-xc-extraction
• 100-different-structure-classes
• extend_equalities
• coupled_cluster
• v0.0.7
• v0.1.0
• fix_equal_operator_in_cell
• 126-minor-fixes
• add_cff_file
• 131-add-mkdocstrings-to-docu
• 130-atom-centered-basis-set
• v0.1.1
• add_zenodo_doi
• 136-add-some-methods-for-the-cell
• 138-define-n_atoms_per_unit_cell-for-tb-model-method
• adds_to_131
• v0.1.2
• cg-particle-support
• 100-trying-restructured-workflows
• ri-approximation
• 143-physicalproperty-rank-checks-broken
• test_push
• fix-bond-list
• test-branch
• 143-physicalproperty-rank-checks-broken-2
• bump_dependencies
• test_new_physical_props
• v0.2.1
• v0.3.1
• cg-particle-support-JFR

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