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Add ElectronicGreensFunction and ElectronicSelfEnergy properties #109

Merged
merged 9 commits into from
Aug 27, 2024
Merged

Add ElectronicGreensFunction and ElectronicSelfEnergy properties #109

merged 9 commits into from
Aug 27, 2024

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JosePizarro3
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@JosePizarro3 JosePizarro3 commented Aug 26, 2024 •
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Closes #55

Todo:

  • Add OrbitalDoubleOccupancy.

@JosePizarro3
Added greens_function properties module
b8afe3e 
Added Time, ImaginaryTime, MatsubaraFrequency variables

Added info in description of hopping matrix
@JosePizarro3
Added greens function properties to outputs
a7aa29d
@JosePizarro3
Fix ruff
f6dc836
@JosePizarro3
Added testing
2ac054c
@JosePizarro3 JosePizarro3 linked an issue Aug 26, 2024 that may be closed by this pull request
Add ElectronicGreensFunction and ElectronicSelfEnergy properties #55
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coveralls commented Aug 27, 2024 •
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Pull Request Test Coverage Report for Build 10574935543

Details

  • 120 of 139 (86.33%) changed or added relevant lines in 5 files are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage increased (+0.6%) to 78.936%
Changes Missing Coverage Covered Lines Changed/Added Lines %
src/nomad_simulations/schema_packages/properties/band_structure.py 9 12 75.0%
src/nomad_simulations/schema_packages/variables.py 18 21 85.71%
src/nomad_simulations/schema_packages/properties/greens_function.py 86 99 86.87%
Totals Coverage Status
Change from base Build 10525294235: 0.6%
Covered Lines: 1765
Relevant Lines: 2236
💛 - Coveralls

@JosePizarro3 JosePizarro3 merged commit 90c99bc into develop Aug 27, 2024
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@JosePizarro3 JosePizarro3 deleted the 55-add-electronicgreensfunction-and-electronicselfenergy-properties branch August 27, 2024 09:34
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Add ElectronicGreensFunction and ElectronicSelfEnergy properties
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@JosePizarro3 @coveralls