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_chargefor atom-centered fractional charges by @EBB2675 in #335 - tighten
ParticleStateandAtomsStatedefinition by @EBB2675 in #342 - add a generic
ParticleState.massquantity 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
ModelMethodandNumericalSettingsby @EBB2675 in #352 - change the section reference direction of
PseudopotentialvsAtomsStateby @EBB2675 in #353 - add
SelfInteractionCorrectionand related tests by @EBB2675 in #351 - Refactor SCF quantites and convergence by @kubanmar in #260
- implement
NonlocalCorrelationby @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
Full Changelog: v0.6.0...v0.7.0