Skip to content
Merged
Show file tree
Hide file tree
Changes from 20 commits
Commits
Show all changes
25 commits
Select commit Hold shift + click to select a range
8db166e
- Add plotting function and normalization
ndaelman-hu Jul 13, 2025
e01cb94
- Remove old logic for enforcing shape
ndaelman-hu Jul 13, 2025
9b81b14
- Add `contributions` default subsection
ndaelman-hu Jul 13, 2025
3821c49
- Further define `contributions`
ndaelman-hu Jul 13, 2025
07bc2cd
- Make sub_plots more crash resistant
ndaelman-hu Jul 13, 2025
0f76e62
- Update tests
ndaelman-hu Jul 13, 2025
5580d69
- Remove superfluous use of naming logic & initializers
ndaelman-hu Jul 13, 2025
f2ad88e
Apply ruff
ndaelman-hu Jul 13, 2025
8ad7e77
Remove superfluous defaults testing
ndaelman-hu Jul 13, 2025
1a18106
- Fix failing tests due to missing Fermi-level
ndaelman-hu Jul 13, 2025
ada51bc
Update ruff linting settings
ndaelman-hu Jul 13, 2025
2b6bd03
Resolve minor reviewer feedback
ndaelman-hu Aug 6, 2025
0b4825c
Add test for children's name setting
ndaelman-hu Aug 7, 2025
2809b6b
Add check for nesting warning with `PhysicalProperty.contributions`
ndaelman-hu Aug 8, 2025
abbaee1
Add PhysicalProperty.type_contribution
ndaelman-hu Aug 8, 2025
8dfb1c5
Extend chemcial potential
ndaelman-hu Aug 8, 2025
c9dddc3
Fix breaking tests (incorrect return type)
ndaelman-hu Aug 8, 2025
192aa65
Apply ruff
ndaelman-hu Aug 8, 2025
a84ffa5
Add typing and fix mypy
ndaelman-hu Aug 8, 2025
2500ee2
- Fix failing tests (incorrect `source` parameter to `DummyPhysicalPr…
ndaelman-hu Aug 8, 2025
532b9af
Update src/nomad_simulations/schema_packages/physical_property.py
ndaelman-hu Aug 8, 2025
fff5e00
Add check for out-of-bounds `target_index` in `PhysicalProperty.sub_p…
ndaelman-hu Aug 8, 2025
1eab4f5
Apply ruff
ndaelman-hu Aug 8, 2025
573fe81
Merge branch 'physical-property-tweaking' of github.com:nomad-coe/nom…
ndaelman-hu Aug 12, 2025
616b791
Merge branch 'develop' into physical-property-tweaking
ndaelman-hu Aug 12, 2025
File filter

Filter by extension

Filter by extension


Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
1 change: 1 addition & 0 deletions pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -106,6 +106,7 @@ ignore = [
"PLW2901", # redefined-loop-name
"PLR1714", # consider-using-in
"PLR5501", # else-if-used
"PLC0415", # Import should be at top-level (conflicts with lazy imports)
]

fixable = ["ALL"]
Expand Down
4 changes: 0 additions & 4 deletions src/nomad_simulations/schema_packages/outputs.py
Original file line number Diff line number Diff line change
@@ -1,7 +1,6 @@
from typing import TYPE_CHECKING, Optional

import numpy as np
from nomad.datamodel.data import ArchiveSection
from nomad.metainfo import Quantity, SubSection

if TYPE_CHECKING:
Expand All @@ -22,7 +21,6 @@
ElectronicEigenvalues,
ElectronicGreensFunction,
ElectronicSelfEnergy,
FermiLevel,
FermiSurface,
HoppingMatrix,
HybridizationFunction,
Expand Down Expand Up @@ -68,8 +66,6 @@ class Outputs(Time):
""",
)

fermi_levels = SubSection(sub_section=FermiLevel.m_def, repeats=True)

chemical_potentials = SubSection(sub_section=ChemicalPotential.m_def, repeats=True)

crystal_field_splittings = SubSection(
Expand Down
Loading