Test multiple python versions (#78)

* Test multiple python versions
* Update dependencies
* Fix code for Python 3.11

.github/workflows/test.yml

@@ -1,76 +1,77 @@
-name: tests
-
-on:
-  push:
-    branches: [master]
-  pull_request:
-    branches: [master]
-
-jobs:
-  tests:
-    runs-on: ${{ matrix.os }}
-    strategy:
-      fail-fast: false
-      matrix:
-        os: [ubuntu-latest, macos-latest]
-
-    steps:
-    - uses: actions/checkout@v3
-    - name: Set up Python 3.8
-      uses: actions/setup-python@v4
-      with:
-        python-version: 3.8
-    - name: Install dependencies
-      run: |
-        python -m pip install --upgrade pip
-        pip install poetry
-        poetry --version
-        poetry install
-    - name: Test with pytest
-      run: |
-        poetry run pytest --version
-        poetry run pytest --cov=py4vasp --cov-report term
-    - name: Check code style
-      run: |
-        poetry run isort --version
-        poetry run isort --check src
-        poetry run isort --check tests
-        poetry run black --version
-        poetry run black --check src
-        poetry run black --check tests
-
-
-  test-windows:
-    runs-on: windows-latest
-
-    steps:
-    - uses: actions/checkout@v3
-    - uses: conda-incubator/setup-miniconda@v2
-      with:
-        auto-update-conda: true
-        python-version: 3.8
-    - name: Install dependencies with conda
-      run: |
-        conda info
-        conda install -c conda-forge mdtraj
-    - name: Install poetry
-      run: |
-        python -m pip install --upgrade pip
-        pip install poetry
-        poetry --version
-    - name: Install py4vasp
-      run: |
-        poetry config virtualenvs.create false --local
-        poetry install
-    - name: Test with pytest
-      run: |
-        poetry run pytest --version
-        poetry run pytest --cov=py4vasp --cov-report term
-    - name: Check code style
-      run: |
-        poetry run isort --version
-        poetry run isort --check src
-        poetry run isort --check tests
-        poetry run black --version
-        poetry run black --check src
-        poetry run black --check tests
+name: tests
+
+on:
+  push:
+    branches: [master]
+  pull_request:
+    branches: [master]
+
+jobs:
+  tests:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, macos-latest]
+        python-version: ["3.8", "3.9", "3.10"]
+
+    steps:
+    - uses: actions/checkout@v3
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v4
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install poetry
+        poetry --version
+        poetry install
+    - name: Test with pytest
+      run: |
+        poetry run pytest --version
+        poetry run pytest --cov=py4vasp --cov-report term
+    - name: Check code style
+      run: |
+        poetry run isort --version
+        poetry run isort --check src
+        poetry run isort --check tests
+        poetry run black --version
+        poetry run black --check src
+        poetry run black --check tests
+
+
+  test-windows:
+    runs-on: windows-latest
+
+    steps:
+    - uses: actions/checkout@v3
+    - uses: conda-incubator/setup-miniconda@v2
+      with:
+        auto-update-conda: true
+        python-version: 3.8
+    - name: Install dependencies with conda
+      run: |
+        conda info
+        conda install -c conda-forge mdtraj
+    - name: Install poetry
+      run: |
+        python -m pip install --upgrade pip
+        pip install poetry
+        poetry --version
+    - name: Install py4vasp
+      run: |
+        poetry config virtualenvs.create false --local
+        poetry install
+    - name: Test with pytest
+      run: |
+        poetry run pytest --version
+        poetry run pytest --cov=py4vasp --cov-report term
+    - name: Check code style
+      run: |
+        poetry run isort --version
+        poetry run isort --check src
+        poetry run isort --check tests
+        poetry run black --version
+        poetry run black --check src
+        poetry run black --check tests

pyproject.toml

@@ -27,7 +27,7 @@ h5py = ">=3.7.0"
 pandas = ">=1.4.3"
 nglview = ">=3.0.3"
 ase = ">=3.22.1"
-mdtraj = "!=1.9.7,>=1.9.6"
+mdtraj = ">=1.9.6"
 mrcfile = ">=1.3.0"
 plotly = ">=5.9.0"
 kaleido = "!=0.2.1.post1,>=0.2.1"

src/py4vasp/_raw/data.py

@@ -7,6 +7,10 @@
 from py4vasp._raw.data_wrapper import VaspData
 
 
+def NONE():
+    return dataclasses.field(default_factory=lambda: VaspData(None))
+
+
 @dataclasses.dataclass(order=True, frozen=True)
 class Version:
     "The version number of VASP."
@@ -36,7 +40,7 @@ class Band:
     "The occupations of the different bands."
     projectors: Projector
     "Projector information (element, angular momentum, spin)."
-    projections: VaspData = VaspData(None)
+    projections: VaspData = NONE()
     "If present, orbital projections of the bands."
 
 
@@ -92,7 +96,7 @@ class DielectricFunction:
     "The energies at which the dielectric function is evaluated."
     dielectric_function: VaspData
     "The values of the dielectric function (frequency-dependent 3x3 tensor)."
-    current_current: VaspData = VaspData(None)
+    current_current: VaspData = NONE()
     "Dielectric function obtained using the current-current response."
 
 
@@ -141,7 +145,7 @@ class Dos:
     "Fermi energy obtained by VASP."
     projectors: Projector
     "Projector information (element, angular momentum, spin)."
-    projections: VaspData = VaspData(None)
+    projections: VaspData = NONE()
     "If present, orbital projections of the Dos."
 
 
@@ -248,9 +252,9 @@ class Kpoint:
     "Weight of the **k** points used for integration."
     cell: Cell
     "Unit cell of the crystal."
-    labels: VaspData = VaspData(None)
+    labels: VaspData = NONE()
     "High symmetry label for specific **k** points used in band structures."
-    label_indices: VaspData = VaspData(None)
+    label_indices: VaspData = NONE()
     "Indices of the labeled **k** points in the generation list."