FAIRmat-NFDI / nomad-simulations
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add a generic `ParticleState.mass` quantity (#343)

* add a generic ParticleState.mass quantity

* remove CGBeadState.mass, so that it uses the inherited ParticleState.mass

1 of 1 new or added line in 1 file covered. (100.0%)

7534 of 9047 relevant lines covered (83.28%)

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Builds Branch Commit Type Ran Committer Via Coverage
22572942125 develop add a generic `ParticleState.mass` quantity (#343) * add a generic ParticleState.mass quantity * remove CGBeadState.mass, so that it uses the inherited ParticleState.mass push web-flow github
83.28
22570654871 develop tighten ParticleState and AtomsState definition (#342) push web-flow github
83.28
22222032692 develop rm remaining editable annotations (#330) * rm remaining editable annotations * restore hide annotations push web-flow github
83.28
22217095389 develop Fix LibXC alias mappings and add consistency guards (#329) * libxc: align aliases with registry in 7.0.0 version and harden XC family normalization * modify libxc docs * add wb97x and wb97xd3 * add more of the common functionals * rm B97M-RV ... push web-flow github
83.28
22018524490 develop minimal auto schema docs generation (#267) * minimal auto schema docs generation * fixed jinja template formatting * template for overview page * mermaid to png, click-zoom images, full pipeline script, fix metainfo links * switch to svg for ... push web-flow github
83.2
21630715590 develop Restructure solvation and dispersion (#320) * fix ExplicitDispersionModel * add tests for dispersion knobs * remove unit, fix tests * simplify solvation as well * Schönheitsreparaturen * cleanup push web-flow github
83.2
21583491456 develop add multireference quantum chemistry (#307) * add ActiveSpace and MultireferenceModelMethod * add an experimental section proxy to active MOs * improve docstrings * add a minimal test for MultireferenceModelMethod * a minimal flexible design ... push web-flow github
83.14
21516067827 develop Fix normalization order for KSpace subsections (KMesh and KLinePath) (#318) Fix normalization order for KSpace subsections Resolves issue #126 where `KMesh` and `KLinePath` subsections failed to access `reciprocal_lattice_vectors` during normali... push web-flow github
83.18
21392718281 develop Restructure Single Symmetry into Global and Local Symmetry (#304) Restructure symmetry into global and local components Split the monolithic `ModelSymmetry` concept into `GlobalSymmetry` and `LocalSymmetry` subsections to properly distinguish b... push web-flow github
82.9
21246613830 develop Remove empty normalize functions (#293) * Remove empty normalize() functions that only call super().normalize() Removed 18 empty normalize() functions across 8 files that only contained a call to super().normalize() without any additional logic.... push web-flow github
82.16
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