Adding Python 3.10 and 3.11 to package and actions

Add env system for uv installation
nomad-coe · Aug 15, 2024 · 70d4937 · 70d4937 · github-actions · Aug 15, 2024
1 parent bd2f695
commit 70d4937
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Showing 2 changed files with 30 additions and 12 deletions.
diff --git a/.github/workflows/actions.yml b/.github/workflows/actions.yml
@@ -9,21 +9,29 @@ permissions:
   checks: write
   pull-requests: write
 
+env:
+  UV_SYSTEM_PYTHON: true
+
 jobs:
   install-and-test:
     runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        python_version: ["3.9", "3.10", "3.11"]
     steps:
     - uses: actions/checkout@v4
-    - name: Set up Python 3.9
+    - name: Set up Python ${{matrix.python_version}}
       uses: actions/setup-python@v5
       with:
-        python-version: 3.9
+        python-version: ${{matrix.python_version}}
+    - name: Install uv
+      run: |
+        curl -LsSf https://astral.sh/uv/install.sh | sh
     - name: Install dependencies
       run: |
-        pip install --upgrade pip
-        pip install uv
-        uv pip install -e '.[dev]' --index-url https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple --system
-        uv pip install coveralls --system
+        uv pip install -e '.[dev]'
+        uv pip install coveralls
     - name: mypy
       run: |
         python -m mypy --ignore-missing-imports --follow-imports=silent --no-strict-optional src/nomad_simulations/schema_packages tests
@@ -43,21 +51,26 @@ jobs:
         coveralls --service=github
   build-and-install:
     runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        python_version: ["3.9", "3.10", "3.11"]
     steps:
     - uses: actions/checkout@v4
-    - name: Set up Python 3.9
+    - name: Set up Python ${{matrix.python_version}}
       uses: actions/setup-python@v5
       with:
-        python-version: 3.9
+        python-version: ${{matrix.python_version}}
+    - name: Install uv
+      run: |
+        curl -LsSf https://astral.sh/uv/install.sh | sh
     - name: Build the package
       run: |
-        pip install uv
-        uv pip install --upgrade pip --system
-        uv pip install build --system
+        uv pip install build
         python -m build --sdist
     - name: Install the package
       run: |
-        uv pip install dist/*.tar.gz --index-url https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple --system
+        uv pip install dist/*.tar.gz
   ruff-linting:
       runs-on: ubuntu-latest
       steps:

diff --git a/pyproject.toml b/pyproject.toml
@@ -8,6 +8,8 @@ classifiers = [
     "Operating System :: OS Independent",
     "Programming Language :: Python",
     "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
     "License :: OSI Approved :: Apache Software License",
 ]
 name = "nomad-simulations"
@@ -46,6 +48,9 @@ dev = [
     "structlog",
 ]
 
+[tool.uv]
+index-url = "https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple"
+
 [tool.ruff]
 # Exclude a variety of commonly ignored directories.
 exclude = [
File	Stmts	Miss	Cover	Missing
src/nomad_simulations
__init__.py	4	2	50%	3–4
_version.py	11	2	82%	5–6
src/nomad_simulations/schema_packages
__init__.py	14	2	86%	53–55
atoms_state.py	190	21	89%	31–33, 219–222, 246, 301–302, 370–371, 373, 555, 567–568, 629–633, 648–652, 659
general.py	75	7	91%	29–30, 98, 162, 272–273, 283
model_method.py	265	77	71%	28–30, 189–192, 195–202, 294–295, 315, 336–355, 371–397, 400–417, 771, 782, 824–831, 869, 888, 968, 1025, 1100, 1214
model_system.py	261	22	92%	43–45, 512–515, 562–569, 743–744, 965–969, 975–976, 984–985, 990, 1013
numerical_settings.py	263	65	75%	30–32, 164, 234, 236–237, 240–243, 247–248, 255–258, 267–270, 274–277, 279–282, 287–290, 296–299, 470–497, 572, 607–610, 634, 637, 682, 684–687, 691, 695, 742, 746–767, 822–823, 890, 899–901, 904
outputs.py	115	10	91%	27–28, 247–250, 290–293, 318, 320, 357, 376
physical_property.py	102	7	93%	38–40, 220, 349–351
variables.py	65	11	83%	26–28, 116, 139, 159–160, 163, 185, 208, 228
src/nomad_simulations/schema_packages/properties
band_gap.py	51	5	90%	26–28, 153–154
band_structure.py	111	22	80%	27–29, 249–282, 295, 302, 338–339, 342
energies.py	36	9	75%	25–27, 54, 75, 100, 121, 131, 140
fermi_surface.py	17	4	76%	25–27, 58
forces.py	22	6	73%	26–28, 55, 75, 98
hopping_matrix.py	29	5	83%	25–27, 75, 110
permittivity.py	48	8	83%	25–27, 115–123
spectral_profile.py	256	124	52%	27–29, 75–78, 113–116, 217–318, 374–386, 411–414, 434, 439–442, 484–520, 544, 591–594, 610–611, 616–622
thermodynamics.py	75	18	76%	25–27, 53, 74, 90, 99, 108, 119, 128, 155, 165, 175, 195, 211, 236, 252, 277
src/nomad_simulations/schema_packages/utils
utils.py	68	14	79%	26–29, 79–88, 97–98, 103, 106
TOTAL	2088	441	79%