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Pull request overview
This PR introduces a dedicated SQDT-focused species base class and restructures the species layer so SQDT species (and their NIST energy-level datasets) live under rydstate.species.sqdt, with corresponding updates across SQDT state/basis code, tests, and docs.
Changes:
- Add
SpeciesObjectSQDTwith SQDT/NIST-energy-level functionality and migrate SQDT species classes to inherit from it. - Update SQDT code paths to compute
nufrom anAngularKetLS(instead of raw(l, j, s)tuples) and adjust tests/docs accordingly. - Add tab-delimited NIST energy-level data files for several species.
Reviewed changes
Copilot reviewed 21 out of 28 changed files in this pull request and generated 1 comment.
Show a summary per file
| File | Description |
|---|---|
| tests/test_radial_matrix_element.py | Updates tests to use SpeciesObjectSQDT and pass an AngularKetLS into calc_nu. |
| tests/test_all_elements.py | Switches species enumeration/instantiation to SpeciesObjectSQDT and renames the SQDT species test. |
| src/rydstate/species/sqdt/ytterbium.py | Migrates Ytterbium SQDT species definitions to inherit from SpeciesObjectSQDT. |
| src/rydstate/species/sqdt/strontium.py | Migrates Strontium SQDT species definitions to inherit from SpeciesObjectSQDT. |
| src/rydstate/species/sqdt/species_object_sqdt.py | Introduces SpeciesObjectSQDT, including NIST energy-level loading and calc_nu(n, angular_ket, ...). |
| src/rydstate/species/sqdt/sodium.py | Migrates Sodium SQDT species definition to inherit from SpeciesObjectSQDT. |
| src/rydstate/species/sqdt/rubidium.py | Migrates Rubidium SQDT species definitions to inherit from SpeciesObjectSQDT. |
| src/rydstate/species/sqdt/potassium.py | Migrates Potassium SQDT species definition to inherit from SpeciesObjectSQDT. |
| src/rydstate/species/sqdt/nist_energy_levels/ytterbium.txt | Adds NIST tab-delimited energy levels for Ytterbium (Hartree). |
| src/rydstate/species/sqdt/nist_energy_levels/strontium.txt | Adds NIST tab-delimited energy levels for Strontium (Hartree). |
| src/rydstate/species/sqdt/nist_energy_levels/rubidium.txt | Adds NIST tab-delimited energy levels for Rubidium (Hartree). |
| src/rydstate/species/sqdt/nist_energy_levels/potassium.txt | Adds NIST tab-delimited energy levels for Potassium (Hartree). |
| src/rydstate/species/sqdt/nist_energy_levels/lithium.txt | Adds NIST tab-delimited energy levels for Lithium (Hartree). |
| src/rydstate/species/sqdt/nist_energy_levels/cesium.txt | Adds NIST tab-delimited energy levels for Cesium (Hartree). |
| src/rydstate/species/sqdt/lithium.py | Migrates Lithium SQDT species definition to inherit from SpeciesObjectSQDT. |
| src/rydstate/species/sqdt/hydrogen.py | Migrates Hydrogen SQDT species definitions to inherit from SpeciesObjectSQDT. |
| src/rydstate/species/sqdt/cesium.py | Migrates Cesium SQDT species definition to inherit from SpeciesObjectSQDT. |
| src/rydstate/species/sqdt/init.py | Exposes SQDT species and SpeciesObjectSQDT via the sqdt subpackage. |
| src/rydstate/species/species_object.py | Slims down SpeciesObject to core/shared functionality and adjusts from_name typing/docs. |
| src/rydstate/species/init.py | Re-exports SQDT species and SpeciesObjectSQDT from rydstate.species. |
| src/rydstate/rydberg/rydberg_sqdt.py | Updates SQDT state typing and nu computation to call species.calc_nu(self.n, self.angular). |
| src/rydstate/basis/basis_sqdt.py | Updates SQDT basis constructors to accept/resolve SpeciesObjectSQDT. |
| src/rydstate/angular/angular_ket.py | Updates species string resolution to use SpeciesObjectSQDT.from_name. |
| docs/examples/comparisons/compare_nist_energy_levels_data.ipynb | Updates example to build AngularKetLS and call the new calc_nu signature. |
| docs/api_reference.rst | Updates API docs to reference species.SpeciesObjectSQDT. |
| README.md | Updates documentation for defining custom species based on SpeciesObjectSQDT. |
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