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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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#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
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