[breaking] Support mixed-supercell orderings in `HeisenbergMapper` via a shared parent-cell sublattice definition - #4700

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Luguza wants to merge 16 commits into

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Luguza:luguza/heisenberg-mapper-mixed-supercells-4667

Commits on Jun 15, 2026

Enhance HeisenbergMapper to support multiple orderings with mixed supercells
Luca Frey
committed
46ad59e

Commits on Jun 16, 2026

Fix HeisenbergModel.from_dict to handle unique_site_ids as lists and improve ex_mat serialization according to PR #4664
Luca Frey
committed
65563ce

Commits on Jun 25, 2026

Refactor HeisenbergMapper for magnetic sublattices determined on the parent once and with the nonmagnetic ions present. Orderings are mapped onto parent to determine what magnetic sublattice each s…
Luca Frey
committed
d0db2e5

Commits on Jul 13, 2026

include threshold_nonmag parameter to exclude induced magnetic moments
Luca Frey
committed
b39c228

Commits on Jul 22, 2026

Add guard for bonds with no weight in interaction graph, add ill-conditioned fit warning, correct units in docstrings
Luca Frey
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177f6c9

Commits on Jul 24, 2026

Before major refactoring
Luca Frey
committed
78b9008

Commits on Jul 29, 2026

Introduce MagneticOrdering, ParentOrdering, RelaxedOrdering classes
Luca Frey
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5f320f2

Commits on Aug 3, 2026

Refactor heisenberg.py using MagneticOrderings, RelaxedOrdering and ParentOrdering classes
Luca Frey
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e70643f

Commits on Aug 4, 2026

Use least squares fit and convert the igraph edge weights to meV by multiplying with the absolute magmoms at both ends of the edge
Luca Frey
committed
7aef466
Remove <J> dependency. Properly wire through residuals, fix residual bug and fix deprecation warnings. Remove TestHeisenbergMapper and move relevant tests from it to TestHeisenbergMapperHamiltonian
Luca Frey
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bb4bc61
Make residual RMS
Luca Frey
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8e0852e

Commits on Aug 5, 2026

Add SublatticeMinimumDistanceNN strategy
Luca Frey
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6d70d97

Commits on Aug 6, 2026

Fix interaction labeling bug, where relaxation drift lead to bonds not being labeled at all
Luca Frey
committed
e546d04

Commits on Aug 21, 2026

Address automatic PR review
Luca Frey
committed
0e1a28a
Merge remote-tracking branch upstream/main into luguza/heisenberg-mapper-mixed-supercells-4667
Luca Frey
committed
af5966a

Commits on Aug 27, 2026

Update author and maintainer information in heisenberg.py
Luca Frey
committed
e071718