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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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Further abstraction in ModelMethod
#92
JosePizarro3
closed
4 months ago
0
create base structure for energies
#91
JFRudzinski
closed
3 months ago
3
Version tag
#90
JosePizarro3
closed
4 months ago
3
Adapting new entry points structure
#88
JosePizarro3
closed
4 months ago
11
28 add md relevant outputs
#87
JFRudzinski
closed
4 months ago
9
Implement HDF5datasets for potentially large quantities
#86
JFRudzinski
opened
4 months ago
0
Adding `category` to physical properties
#85
JosePizarro3
opened
4 months ago
0
Add unit testing
#84
JosePizarro3
closed
5 months ago
1
Change name of the repo
#83
JosePizarro3
closed
5 months ago
0
Hotfix on rank assignement for physical properties
#82
JosePizarro3
closed
5 months ago
1
Adapting the new entrypoints plugin mechanism and changing name of repo and package
#81
JosePizarro3
closed
4 months ago
1
Where does `dos_integrator.py` go?
#80
JosePizarro3
opened
5 months ago
0
Add `SpectralFunction` property
#79
JosePizarro3
opened
5 months ago
0
Add `FermiSurface` property
#78
JosePizarro3
opened
5 months ago
3
Fix the normalization in spectral profile module with new BandStructure schema
#77
JosePizarro3
opened
5 months ago
0
added branch composition to the modelsystem normalizer
#76
JFRudzinski
closed
5 months ago
14
ModelSystem for H5MD
#73
JFRudzinski
closed
5 months ago
0
Add DielectricFunction properties
#72
JosePizarro3
closed
5 months ago
8
KSpace definition
#71
JosePizarro3
closed
5 months ago
4
initialized the force field schema
#70
JFRudzinski
closed
1 month ago
2
`KSpace` definition
#69
JosePizarro3
closed
5 months ago
0
Changing grid_points for points in Variables
#68
JosePizarro3
closed
5 months ago
1
Changing `grid_points` for `points` in `Variables`
#67
JosePizarro3
closed
5 months ago
0
Move config tolerances to utils
#66
JosePizarro3
closed
5 months ago
8
Move config tolerances to utils
#65
JosePizarro3
closed
5 months ago
1
Adapting the new entrypoints plugin mechanism and changing name of repo and package
#64
JosePizarro3
closed
4 months ago
8
Add ElectronicEigenvalues and ElectronicBandStructure properties
#63
JosePizarro3
closed
5 months ago
5
Extract electronic properties from HoppingMatrix
#62
JosePizarro3
opened
6 months ago
0
Fix `HoppingMatrix` with new schema
#61
JosePizarro3
closed
6 months ago
2
Fix `HoppingMatrix` with new schema
#60
JosePizarro3
closed
6 months ago
0
Moving `iri` and `rank` to m_def
#59
JosePizarro3
closed
2 months ago
2
Extend model system
#58
ndaelman-hu
opened
6 months ago
5
Fix minor things
#57
JosePizarro3
closed
6 months ago
1
Hotfix on PhysicalProperty
#56
JosePizarro3
closed
6 months ago
1
Add `ElectronicGreensFunction` and `ElectronicSelfEnergy` properties
#55
JosePizarro3
closed
2 months ago
0
Add ElectronicDOS and XASSpectra properties
#54
JosePizarro3
closed
6 months ago
7
Add BandGap output
#53
JosePizarro3
closed
6 months ago
7
Add `ElectronicEigenvalues` and `ElectronicBandStructure` properties
#52
JosePizarro3
closed
5 months ago
9
added special outputs sections for workflows and for trajectories
#50
JFRudzinski
closed
4 months ago
0
Add step and time to outputs
#49
JFRudzinski
closed
1 month ago
1
47 add thermodynamics output
#48
JFRudzinski
closed
4 months ago
2
Add Thermodynamics Output
#47
JFRudzinski
opened
6 months ago
0
45 add basic structure for energy classes
#46
JFRudzinski
closed
4 months ago
13
Add basic structure for energy classes
#45
JFRudzinski
closed
1 month ago
1
Fix setup to respect other plugins
#44
ndaelman-hu
closed
4 months ago
3
`PhysicalProperty` definition
#43
JosePizarro3
closed
6 months ago
11
28 add md relevant outputs bm
#42
Bernadette-Mohr
opened
7 months ago
0
added physicalproperty
#41
JFRudzinski
closed
6 months ago
1
`PhysicalProperty` definition
#40
JosePizarro3
closed
6 months ago
0
Quick fix ide
#38
ndaelman-hu
closed
7 months ago
3
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