v0.8.0

Breaking changes

• Drop ChemicalPotential.fermi_energy and resolve dead Fermi-level references (#442, #418)
• Split SCF convergence residuals: delta_density_rms → definition-specific quantities (#457; #452–454)
• Relocate HubbardInteractions to model_method.py as a Hamiltonian term (#449, #421)
• Move determinant metadata to method-specific reference types (#382)
• Rename semi-empirical types (#394)
• Remove particle reassignment in ModelSystem.normalize() (#369)
• Fix Wyckoff site_multiplicities and adopt 4a notation (#451; #428, #429)
• Migrate SelfConsistency to the flexible-unit pattern (#393)

What's Changed

• implement Broken symmetry density functional theory by @EBB2675 in #363
• tiny fix: Promote OrbitalLocalization to ModelMethod by @EBB2675 in #367
• fix APWPlaneWaveBasisSet issue by @EBB2675 in #368
• remove particle reassignment in ModelSystem.normalize() by @EBB2675 in #369
• Add auto-generated Workflow schema docs and align explanation guidance by @JFRudzinski in #366
• Archive data update by @Bernadette-Mohr in #339
• Added parsing of n_frames/n_steps and times from XVG files, removed usage of 'getattr'. by @Bernadette-Mohr in #375
• patches during normalization migration by @JFRudzinski in #373
• handle ASE high-symmetry point failures for non-conventional lattices by @EBB2675 in #389
• Use multireference type for archive labels and names by @EBB2675 in #390
• Move determinant metadata to method-specific reference types by @EBB2675 in #382
• Migrate SelfConsistency to flexible_unit pattern by @ndaelman-hu in #393
• add local coupled cluster by @EBB2675 in #365
• rename semi empirical by @EBB2675 in #394
• canonical-label recognition of AtomCenteredBasisSet based on a vendored BSE-name registry by @EBB2675 in #385
• fix BaseMultireferenceMethod by @EBB2675 in #396
• bulky numerical payloads as HDF5Dataset by @EBB2675 in #364
• remaining bulky payloads as HDF5 by @EBB2675 in #398
• check and amend usage of atom vs. particle by @JFRudzinski in #407
• Add geometry optimization tests for flat trajectories and untimed outputs by @ndaelman-hu in #408
• fix KMesh high-symmetry point fallback for ASE lattice mismatches by @EBB2675 in #403
• fix nonexistent outputs attributes by @EBB2675 in #412
• Fix ASE velocity import: internal units were stored as Å/s (off by ~1e14) by @EBB2675 in #417
• fix band gap extraction minor bugs by @EBB2675 in #414
• Fix CI failures caused by Ruff by @EBB2675 in #426
• Add VASP-specific functionals to the LibXC alias table by @ndaelman-hu in #435
• fix PlaneWaveBasisSet.compute_cutoff_radius() by @EBB2675 in #425
• fixed AtomsState/CGBeadState type check sequence in archive_to_universe by @Bernadette-Mohr in #400
• Update ruff ignores by @ladinesa in #438
• Screening.dielectric_infinity type by @EBB2675 in #439
• Resolve free-form LibXC XC components; add unidentified marker; fix REVPBE alias by @ndaelman-hu in #440
• Add B3LYP5 and HSEsol LibXC aliases by @ndaelman-hu in #443
• Resolve dead Fermi-level references and drop ChemicalPotential.fermi_energy (#418) by @ndaelman-hu in #442
• Fix Wyckoff site_multiplicities (intrinsic) and use 4a notation (#428, #429) by @ndaelman-hu in #451
• Relocate HubbardInteractions to model_method.py as a Hamiltonian term (#421) by @ndaelman-hu in #449
• Correct SCF-step convergence residuals and split delta_density_rms into definition-specific quantities (#452, #453, #454) by @ndaelman-hu in #457

Full Changelog: v0.7.0...v0.8.0

v0.7.0

What's Changed

• Remove empty normalize functions by @JFRudzinski in #293
• Restructure Single Symmetry into Global and Local Symmetry by @ndaelman-hu in #304
• Fix normalization order for KSpace subsections (KMesh and KLinePath) by @ndaelman-hu in #318
• add multireference quantum chemistry by @EBB2675 in #307
• Restructure solvation and dispersion by @EBB2675 in #320
• minimal auto schema docs generation by @JFRudzinski in #267
• Fix LibXC alias mappings and add consistency guards by @EBB2675 in #329
• rm remaining editable annotations by @EBB2675 in #330
• Use fully qualified SectionProxy for MO basis_set_ref by @EBB2675 in #331
• fix typos by @EBB2675 in #333
• EmpiricalDispersionModel by @EBB2675 in #332
• add AtomsState.partial_charge for atom-centered fractional charges by @EBB2675 in #335
• tighten ParticleState and AtomsState definition by @EBB2675 in #342
• add a generic ParticleState.mass quantity by @EBB2675 in #343
• Refine Documentation Structure by @JFRudzinski in #344
• Added partial_charges and effective_masses to class ForceField by @Bernadette-Mohr in #346
• Distinguish between ModelMethod and NumericalSettings by @EBB2675 in #352
• change the section reference direction of Pseudopotential vs AtomsState by @EBB2675 in #353
• add SelfInteractionCorrection and related tests by @EBB2675 in #351
• Refactor SCF quantites and convergence by @kubanmar in #260
• implement NonlocalCorrelation by @EBB2675 in #328
• rename QC parent methods for consistency by @EBB2675 in #357
• add semi empirical methods by @EBB2675 in #359
• add legend to UML diagrams by @EBB2675 in #360
• migrated, updated, extended tutorial 14 part II by @JFRudzinski in #362

New Contributors

• @kubanmar made their first contribution in #260

Full Changelog: v0.6.0...v0.7.0

v0.6.0

This release marks the first release after the repository was migrated from nomad-coe/nomad-simulations to fairmat-nfdi/nomad-simulations on 2025-01-02.

What's Changed

• atom centered basis set and related metadata definitions by @EBB2675 in #259
• Disable tests with infra by @ladinesa in #265
• 271 recent mypy errors in model systempy and numerical settingspy with current type check settings by @ndaelman-hu in #272
• Post-HF workflows : Coupled Cluster and Configuration Interaction by @EBB2675 in #270
• fix beyond_hf.py by @EBB2675 in #276
• Migrate md by @JFRudzinski in #261
• Fix import by @ladinesa in #279
• Quantum chemistry add-ons to Density Functional Theory by @EBB2675 in #237
• Electronic structure navigation by @ndaelman-hu in #215
• Generalize ElectronicEigenvalues and add MolecularOrbitals by @EBB2675 in #280
• assign representative_system_index to zero for singleton cases by @EBB2675 in #283
• Replace GeometricSpace and Cell by Representation by @ndaelman-hu in #263
• Guard ModelSystem.normalize against numpy array inputs by @Bernadette-Mohr in #284
• migrate force calculations by @JFRudzinski in #292
• 294 add libxc tracking by @ndaelman-hu in #295
• Fix TypeError when model_systems is None in numerical_settings by @ndaelman-hu in #297
• Add pseudo potential by @ndaelman-hu in #288
• add a representation for saddle points by @EBB2675 in #301
• add Time-dependent DFT by @EBB2675 in #299
• added template draft by @JFRudzinski in #298
• quick fix and simplfication by @JFRudzinski in #310
• Dev guide by @JFRudzinski in #309
• The project repository is now hosted under the FAIRmat-NFDI GitHub organization. All commit history, issues, pull requests, projects, and releases were preserved. Existing GitHub links and clone URLs continue to work via redirects.
• nomad-coe to fairmat-nfdi migration hygiene by @JFRudzinski in #315
• main to develop in mkdocs workflow by @JFRudzinski in #316

Full Changelog: v0.5.0...v0.6.0

v0.5.0

What's Changed

• Minor fixes by @ladinesa in #184
• add label quantity to AtomsState by @EBB2675 in #192
• Map model_system to outputs by @ndaelman-hu in #193
• Positive data types by @ndaelman-hu in #195
• Fix docstrings of ModelSystem by @EBB2675 in #202
• Fix: geometric‑space normalisation for systems without Cells by @EBB2675 in #204
• H5md refactor by @JFRudzinski in #196
• Extend docs on workflows by @ndaelman-hu in #206
• Physical property tweaking by @ndaelman-hu in #201
• Ammend phys prop by @ndaelman-hu in #214
• generalize treatment of particle states by @JFRudzinski in #216
• Reassignment of generic particle states by @JFRudzinski in #222
• temporary fix: 'molecule / cluster' breaks ModelSystem.type enum by @EBB2675 in #227
• added previous ff schema from older version by @JFRudzinski in #114
• Extend workflows by @ladinesa in #243
• Revert "Extend workflows" by @ladinesa in #245
• Logger decorator by @ladinesa in #238
• Extend workflows by @ladinesa in #246
• 180 check creation of composition formula by @JFRudzinski in #239
• fixed import typo by @JFRudzinski in #249
• System Tree Integrity by @JFRudzinski in #251
• removed is_not_representative() util, set default representative system by @JFRudzinski in #250
• Fix typo in DFTTBDMFTWorkflow by @ndaelman-hu in #254
• re-implemented isinstance() preference check in is_root() by @JFRudzinski in #255
• Upgrade python by @ladinesa in #257
• Fix coveralls action by @ladinesa in #258
• Add workflow tests by @ladinesa in #256

Full Changelog: v0.4.0...v0.5.0

v0.4.0

What's Changed

Major changes

• Refactoring of ModelSystem class for compatibility with BaseSections.v2 in #170

Minor changes

• Removed validations enabling free use of PhysicalProperty in #167

Patches

• removed index references for NOMAD installation in README in #177
• updated Python version CI/CD to 3.10-3.12 in #172
• updated in test_atoms_state in #178
• allow l=0 in orbital_state validation in #176
• added initial workflow defs in #163

Full Changelog: v0.3.2...v0.4.0

v0.3.2

What's Changed

Major changes

Minor changes

Patches

• removed placeholders in #157
• remove editable annotations in #162
• update zenodo in readme in #168

Full Changelog: v0.3.1...v0.3.2

v0.3.1

What's Changed

Major changes

Minor changes

• Extend equalities with comparison for Cell and AtomicCell in #122

Patches

• bumped dev dependencies in #147
• fixed bond_list shape in #145

Full Changelog: v0.1.2...v0.3.1

v0.2.1

What's Changed

Major changes

Minor changes

• Define n_atoms_per_unit_cell for TB model method by @JosePizarro3 in #139
• Add some methods for the cell by @JosePizarro3 in #140

Patches

• added zenodo doi by @JFRudzinski in #135

Notes

• There is a mistake in the tag creation for this pull request. The correct tag for associated comparisons between versions is named v0.1.2.

Full Changelog: v0.1.1...v0.1.2

v0.1.1

What's Changed

Major changes

Minor changes

Patches

• added cff file for Zenodo publishing by @JFRudzinski in #128
• 126 minor fixes by @JosePizarro3 in #127

Full Changelog: v0.0.7...v0.1.1

v0.1.0

Ok, I screwed up releasing 0.0.7... 🤦🏻 I will add some note in that release as a warning.

@JFRudzinski I changed a bit the auto-generated notes, by adding sections so we can control better what to pump. In this case, as a minor change exists, we pump the second number in our version.

Does this makes sense?

---

What's Changed

Major changes

Minor changes

• Added check_simulation_cell in utils by @JosePizarro3 in #117

Patch changes

• Update link by @ndaelman-hu in #111
• Add subroutine_name_internal quantity by @ndaelman-hu in #112
• ruff by @JFRudzinski in #116
• Add protection to model_system normalization in case the list is empty by @ndaelman-hu in #118
• 115 issues with dft xc extraction by @ndaelman-hu in #119

Full Changelog: v0.0.7...v0.1.0