Adding ModelMethod for TB Wannier90 (#8)

* Adding AtomicState and all the other sub-sections

* Improved descriptions and typing

* Defined AtomState, Orbitals, CoreHole and HubbardInteractions

* Improved schema, normalization, and descriptions of atoms_state.py

* Improved ModelSystem description

* Added condition for umn and orbitals_ref in HubbardInteractions

* Added meshes and TB model_method base classes

Moved lattice_vectors_reciprocal to KMesh

Added normalizations

* Added typing for functions

* Deleting lattice_vectors_reciprocal from AtomicCell

Deleted unused comment in ModelSystem

Clean up descriptions in model_system.py

* Fixed degeneracy in AtomsState

* Added better normalization for KMesh and polish other Mesh sections

* Fixed ModelMethod basic normalization

* Added Photon section

* Added orbitals_ref to TB

Added common.py for common sections

* Fixed OrbitalState.__init__

Improved code writing for assignements in atoms_state.py

* Improved SlaterKoster method and added normalization for bond name extraction

* Added NumericalSettings

* Added DFT and XCFunctional classes

* Added ExcitedStateMethodologies: GW, BSE, Screening, CoreHoleSpectra

Improved schema for those

* Added DMFT

Improved descriptions in GW, TB, BSE

* Align pipeline and toml with simulation workflow plugin

* Improved schema from comments by Nathan and Joseph

Added github action for Ruff check and formatting

* Clean up actions.yaml workflow

* Added more normalization for LinePathSegment

Added utils is_not_representative

Redefine QuasiparticlesFrequencyMesh

Changed resolve_points to resolve_points_and_offset in KMesh

* Fix description in multiplicities and weights in KMesh

* Added center, sampling and quadrature to Mesh

.github/workflows/actions.yaml

@@ -12,16 +12,26 @@ jobs:
     - name: Install dependencies
       run: |
         pip install --upgrade pip
-        pip install .[dev,tests]
+        pip install '.[dev]' --index-url https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple
+        pip install coverage coveralls
     - name: mypy
       run: |
         python -m mypy --ignore-missing-imports --follow-imports=silent --no-strict-optional simulationdataschema tests
     - name: Test with pytest
-      if: success() || failure()
       run: |
-        python -m pytest -sv tests
-  ruff:
-    runs-on: ubuntu-latest
-    steps:
-      - uses: actions/checkout@v3
-      - uses: chartboost/ruff-action@v1
+        python -m coverage run -m pytest -sv tests
+  ruff-linting:
+      runs-on: ubuntu-latest
+      steps:
+        - uses: actions/checkout@v3
+        - uses: chartboost/ruff-action@v1
+          with:
+            args: "check ."
+  ruff-formatting:
+      runs-on: ubuntu-latest
+      steps:
+        - uses: actions/checkout@v3
+        - uses: chartboost/ruff-action@v1
+          with:
+            args: "format . --check --verbose"
+            version: 0.1.8

pyproject.toml

@@ -10,7 +10,7 @@ readme = "README.md"
 authors = [{ name = "The NOMAD Authors" }]
 license = { text = "Apache-2.0" }
 dependencies = [
-    "nomad-lab[infrastructure]@git+https://github.com/nomad-coe/nomad.git@develop",
+    "nomad-lab>=1.2.0",
     'matid>=2.0.0.dev2'
 ]
 
@@ -23,23 +23,17 @@ dev = [
     'pytest==3.10.0',
     'pytest-timeout==1.4.2',
     'pytest-cov==2.7.1',
-    'ruff==0.1.4'
-]
-
-tests = [
-    "electronicparsers@git+https://github.com/nomad-coe/electronic-parsers.git@develop",
-    "atomisticparsers@git+https://github.com/nomad-coe/atomistic-parsers.git@develop",
-    "workflowparsers@git+https://github.com/nomad-coe/workflow-parsers.git@master"
+    'ruff==0.1.8'
 ]
 
 [tool.ruff]
 include = ["simulationdataschema/*.py", "tests/*.py"]
-select = [
+lint.select = [
     "E", # pycodestyle
     "W", # pycodestyle
     "PL", # pylint
 ]
-ignore = [
+lint.ignore = [
     "E501", # Line too long ({width} > {limit} characters)
     "E701", # Multiple statements on one line (colon)
     "E731", # Do not assign a lambda expression, use a def
@@ -54,10 +48,27 @@ ignore = [
     "PLR1714", # consider-using-in
     "PLR5501", # else-if-used
 ]
-fixable = ["ALL"]
+lint.fixable = ["ALL"]
+
+# Same as Black.
+line-length = 88
+indent-width = 4
+
+[tool.ruff.format]
+# use single quotes for strings.
+quote-style = "single"
+
+# indent with spaces, rather than tabs.
+indent-style = "space"
+
+# Like Black, respect magic trailing commas.
+skip-magic-trailing-comma = false
+
+# Like Black, automatically detect the appropriate line ending.
+line-ending = "auto"
 
 [tool.setuptools.packages.find]
 include = ["simulationdataschema*"]
 
 [tool.setuptools.package-data]
-simulationdataschema = ['*/nomad_plugin.yaml']
+simulationdataschema = ["*/nomad_plugin.yaml"]