nomad-coe / nomad-simulations / 19529413575

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develop: 82%

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push

github

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Commit Message

Generalize `ElectronicEigenvalues` and add `MolecularOrbitals`  (#280)

* MolecularOrbitals according to TREXIO format

* fix docstring about column major format

* minor changes, add TODO, remove default mo_type, ruff

* lift ElectronicEigenvalues, change n_bands to n_levels

* adjust n_levels docstring

* move Occupancy to properties/electronic_eigenvalues.py

* adjust tests accordingly

* Update src/nomad_simulations/schema_packages/properties/band_structure.py

Co-authored-by: Nathan Daelman <107392603+ndaelman-hu@users.noreply.github.com>

* Update src/nomad_simulations/schema_packages/properties/electronic_eigenvalues.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* Update src/nomad_simulations/schema_packages/properties/electronic_eigenvalues.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* Update src/nomad_simulations/schema_packages/properties/electronic_eigenvalues.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* Update src/nomad_simulations/schema_packages/properties/electronic_eigenvalues.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* Update src/nomad_simulations/schema_packages/properties/electronic_eigenvalues.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* apply reviewer suggestions (docstrings and comments)

* switch to MolecularOrbitals(ElectronicEigenvalues)

* Update src/nomad_simulations/schema_packages/properties/molecular_orbitals.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* Update src/nomad_simulations/schema_packages/properties/electronic_eigenvalues.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* Update src/nomad_simulations/schema_packages/properties/molecular_orbitals.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* Update src/nomad_simulations/schema_packages/properties/molecular_orbitals.py

Co-authored... (continued)

Run Details

110 of 110 new or added lines in 5 files covered. (100.0%)

3 existing lines in 1 file now uncovered.

6974 of 8463 relevant lines covered (82.41%)

2.47 hits per line