nomad-coe nomad-simulations issues

nomad-coe / nomad-simulations

A NOMAD plugin containing base sections for simulations.

https://nomad-coe.github.io/nomad-simulations/

Apache License 2.0

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issues

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#111 ndaelman-hu closed 2 days ago
1
Using HDF5Dataset for Greens functions properties

#110 JosePizarro3 opened 1 week ago
0
Add `ElectronicGreensFunction` and `ElectronicSelfEnergy` properties

#109 JosePizarro3 closed 1 week ago
1
Variables not included for properties when class is initialized in parent normalization

#108 JFRudzinski opened 3 weeks ago
4
Allowing 3.11 python version

#107 JosePizarro3 closed 3 weeks ago
3
Allowing 3.11 python version

#106 JosePizarro3 closed 3 weeks ago
0
Add Hamiltonian components to the ModelMethod

#105 ndaelman-hu opened 1 month ago
2
Schema for magnetic symmetry groups

#104 JosePizarro3 opened 1 month ago
1
Simmetry class improvement

#103 aalbino2 opened 1 month ago
10
101 complete basis set migration

#102 ndaelman-hu closed 1 week ago
11
Complete Basis Set Migration

#101 ndaelman-hu closed 1 week ago
3
Moving simulation workflow definitions to this repo

#100 JosePizarro3 opened 1 month ago
1
Adding isort for the formatting

#99 JosePizarro3 closed 2 months ago
1
Adding isort for the formatting

#98 JosePizarro3 closed 2 months ago
0
Fixing repo for release

#97 JosePizarro3 closed 2 months ago
2
Improved README

#95 JosePizarro3 closed 2 months ago
1
Fix README

#94 JosePizarro3 closed 2 months ago
0
Further abstraction in ModelMethod

#93 JosePizarro3 closed 2 months ago
2
Further abstraction in ModelMethod

#92 JosePizarro3 closed 2 months ago
0
create base structure for energies

#91 JFRudzinski closed 2 months ago
3
Version tag

#90 JosePizarro3 closed 2 months ago
3
Adapting new entry points structure

#88 JosePizarro3 closed 2 months ago
11
28 add md relevant outputs

#87 JFRudzinski closed 2 months ago
9
Implement HDF5datasets for potentially large quantities

#86 JFRudzinski opened 2 months ago
0
Adding `category` to physical properties

#85 JosePizarro3 opened 3 months ago
0
Add unit testing

#84 JosePizarro3 closed 3 months ago
1
Change name of the repo

#83 JosePizarro3 closed 3 months ago
0
Hotfix on rank assignement for physical properties

#82 JosePizarro3 closed 3 months ago
1
Adapting the new entrypoints plugin mechanism and changing name of repo and package

#81 JosePizarro3 closed 2 months ago
1
Where does `dos_integrator.py` go?

#80 JosePizarro3 opened 3 months ago
0
Add `SpectralFunction` property

#79 JosePizarro3 opened 3 months ago
0
Add `FermiSurface` property

#78 JosePizarro3 opened 3 months ago
3
Fix the normalization in spectral profile module with new BandStructure schema

#77 JosePizarro3 opened 3 months ago
0
added branch composition to the modelsystem normalizer

#76 JFRudzinski closed 3 months ago
14
ModelSystem for H5MD

#73 JFRudzinski closed 3 months ago
0
Add DielectricFunction properties

#72 JosePizarro3 closed 3 months ago
8
KSpace definition

#71 JosePizarro3 closed 3 months ago
4
initialized the force field schema

#70 JFRudzinski opened 3 months ago
1
`KSpace` definition

#69 JosePizarro3 closed 3 months ago
0
Changing grid_points for points in Variables

#68 JosePizarro3 closed 3 months ago
1
Changing `grid_points` for `points` in `Variables`

#67 JosePizarro3 closed 3 months ago
0
Move config tolerances to utils

#66 JosePizarro3 closed 3 months ago
8
Move config tolerances to utils

#65 JosePizarro3 closed 3 months ago
1
Adapting the new entrypoints plugin mechanism and changing name of repo and package

#64 JosePizarro3 closed 2 months ago
8
Add ElectronicEigenvalues and ElectronicBandStructure properties

#63 JosePizarro3 closed 3 months ago
5
Extract electronic properties from HoppingMatrix

#62 JosePizarro3 opened 4 months ago
0
Fix `HoppingMatrix` with new schema

#61 JosePizarro3 closed 4 months ago
2
Fix `HoppingMatrix` with new schema

#60 JosePizarro3 closed 4 months ago
0
Moving `iri` and `rank` to m_def

#59 JosePizarro3 closed 3 weeks ago
2
Extend model system

#58 ndaelman-hu opened 4 months ago
5