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Pull requests: nomad-coe/nomad-simulations

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Pull requests list

Generalize ElectronicEigenvalues and add MolecularOrbitals improvement/fix Improvement or fix of a previous feature new feature New feature or request Outputs
#280 opened Nov 13, 2025 by EBB2675 • Draft
1
@EBB2675
2
Add labels to identify pull request scope
#275 opened Nov 5, 2025 by JosePizarro3 Loading… 1.0.0
1
@JosePizarro3
9
minimal auto schema docs generation
#267 opened Oct 29, 2025 by JFRudzinski Loading…
1
Replace GeometricSpace and Cell by Representation improvement/fix Improvement or fix of a previous feature ModelSystem new feature New feature or request sprint Issue associated with a sprint
#263 opened Oct 7, 2025 by ndaelman-hu Loading…
@ndaelman-hu
41
Warnings and errors
#260 opened Sep 4, 2025 by kubanmar • Draft
@kubanmar
2
240 disambiguate crystal symmetry symbols improvement/fix Improvement or fix of a previous feature sprint Issue associated with a sprint
#253 opened Aug 22, 2025 by ndaelman-hu Loading…
@ndaelman-hu
3
242 move wyckoff to positions
#247 opened Aug 20, 2025 by ndaelman-hu Loading…
@ndaelman-hu
28
Initial charge density def
#234 opened Aug 15, 2025 by ladinesa Loading…
1
Clarify subsystem referencing improvement/fix Improvement or fix of a previous feature
#199 opened Jul 9, 2025 by ndaelman-hu Loading…
1
1
Clean electronic
#197 opened Jul 7, 2025 by ndaelman-hu • Draft
@ndaelman-hu
1
Add shape decorators improvement/fix Improvement or fix of a previous feature
#194 opened May 28, 2025 by ndaelman-hu Loading…
@ndaelman-hu
6
Restructure SCF question Further information is requested
#191 opened May 16, 2025 by ndaelman-hu Loading…
@ndaelman-hu
17
Quantum chemistry part I - single reference methods
#187 opened May 12, 2025 by EBB2675 Loading…
4
74
documentation
#186 opened May 9, 2025 by EBB2675 • Draft
7
QC model method contributions
#160 opened Dec 16, 2024 by EBB2675 • Draft
38
initial investigation into harmonizing particles and atoms
#150 opened Dec 4, 2024 by JFRudzinski Loading…
17
131 add mkdocstrings to docu
#134 opened Sep 25, 2024 by JosePizarro3 Loading…
1
@JosePizarro3
11
Initial definitions for simulation workflow
#121 opened Sep 19, 2024 by JosePizarro3 Loading…
23
Extend model system new feature New feature or request testing Testing additions or fixes
#58 opened Apr 28, 2024 by ndaelman-hu • Draft
@ndaelman-hu
47
28 add md relevant outputs bm good first issue Good for newcomers
#42 opened Apr 4, 2024 by Bernadette-Mohr Loading…
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