[test] add unit test in ci workflow

Author: emotionor

.github/workflows/docker.yml

@@ -7,9 +7,32 @@ on:
     - actions
 
 jobs:
+  unit_tests:
+    name: Unit Tests
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v3
+
+      - uses: actions/setup-python@v4
+        with:
+          python-version: '3.10'
+          cache: 'pip'
+
+      - name: Install test dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install -e .
+          pip install pytest
+
+      - name: Run unit tests
+        run: |
+          python -m pytest tests/unit -q
+
   publish_package:
     name: Build and Publish
     runs-on: ubuntu-latest
+    needs: unit_tests
 
     steps:
       - uses: actions/checkout@v3

pyproject.toml

@@ -1,4 +1,10 @@
 [tool.pytest.ini_options]
-testpaths = ["tests"]
-addopts = "-ra"
-pythonpath = ["."]
+testpaths = ["tests/unit"]
+addopts = "-ra --strict-markers"
+pythonpath = [".", "tests/cases"]
+markers = [
+    "network: tests that require external network access",
+    "case: end-to-end usage cases that may train, predict, or download assets",
+    "integration: tests that exercise multiple subsystems together",
+    "slow: tests that are expected to take longer than unit tests",
+]

tests/README.md

@@ -0,0 +1,31 @@
+# Test Layout
+
+The test suite is split by purpose:
+
+- `unit/`: fast, deterministic tests that run locally without downloading data or model weights. This is the default pytest target.
+- `cases/`: end-to-end usage cases for training, prediction, representation extraction, and dataset/model downloads. These are not run by default.
+
+Run the default unit tests:
+
+```bash
+python -m pytest
+```
+
+Run the case tests without network access. Network-dependent tests will be collected but skipped:
+
+```bash
+python -m pytest tests/cases
+```
+
+Run network-dependent cases explicitly:
+
+```bash
+python -m pytest tests/cases --run-network
+```
+
+Markers:
+
+- `network`: requires external network access.
+- `case`: user-facing end-to-end usage case.
+- `integration`: exercises multiple subsystems together.
+- `slow`: expected to take longer than unit tests.

tests/test_classification.py tests/cases/test_classification.pytests/test_classification.py renamed to tests/cases/test_classification.py

@@ -6,6 +6,8 @@
 
 from unimol_tools import MolTrain, MolPredict
 
+pytestmark = [pytest.mark.case, pytest.mark.integration, pytest.mark.slow]
+
 DATA_URL = 'https://weilab.math.msu.edu/DataLibrary/2D/Downloads/Ames_smi.zip'
 
 

tests/test_multiclass.py tests/cases/test_multiclass.pytests/test_multiclass.py renamed to tests/cases/test_multiclass.py

@@ -7,6 +7,8 @@
 
 from unimol_tools import MolTrain, MolPredict
 
+pytestmark = [pytest.mark.case, pytest.mark.integration, pytest.mark.slow]
+
 DATA_URL = 'https://weilab.math.msu.edu/DataLibrary/2D/Downloads/ESOL_smi.zip'
 
 

tests/test_multilabel_classification.py …/cases/test_multilabel_classification.pytests/test_multilabel_classification.py renamed to tests/cases/test_multilabel_classification.py tests/test_multilabel_classification.py renamed to tests/cases/test_multilabel_classification.py

@@ -8,6 +8,8 @@
 
 from unimol_tools import MolTrain, MolPredict
 
+pytestmark = [pytest.mark.case, pytest.mark.integration, pytest.mark.slow]
+
 CSV_URL = 'https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/tox21.csv.gz'
 SDF_URL = 'https://tripod.nih.gov/tox21/challenge/download?id=tox21_10k_data_allsdf'
 

tests/test_multilabel_regression.py tests/cases/test_multilabel_regression.pytests/test_multilabel_regression.py renamed to tests/cases/test_multilabel_regression.py

@@ -7,6 +7,8 @@
 
 from unimol_tools import MolTrain, MolPredict
 
+pytestmark = [pytest.mark.case, pytest.mark.integration, pytest.mark.slow]
+
 DATA_URL = 'https://weilab.math.msu.edu/DataLibrary/2D/Downloads/FreeSolv_smi.zip'
 
 

tests/test_regression.py tests/cases/test_regression.pytests/test_regression.py renamed to tests/cases/test_regression.py

@@ -6,6 +6,8 @@
 
 from unimol_tools import MolTrain, MolPredict
 
+pytestmark = [pytest.mark.case, pytest.mark.integration, pytest.mark.slow]
+
 ESOL_TRAIN_URL = 'https://huggingface.co/datasets/HR-machine/ESol/resolve/main/train_data.csv?download=true'
 ESOL_TEST_URL = 'https://huggingface.co/datasets/HR-machine/ESol/resolve/main/test_data.csv?download=true'
 VQM24_URL = 'https://zenodo.org/records/15442257/files/DMC.npz?download=1'

tests/test_representation.py tests/cases/test_representation.pytests/test_representation.py renamed to tests/cases/test_representation.py

@@ -8,6 +8,8 @@
 
 from unimol_tools import UniMolRepr
 
+pytestmark = [pytest.mark.case, pytest.mark.integration, pytest.mark.slow]
+
 VQM24_URL = 'https://zenodo.org/records/15442257/files/DMC.npz?download=1'
 TOX21_CSV_URL = 'https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/tox21.csv.gz'
 TOX21_SDF_URL = 'https://tripod.nih.gov/tox21/challenge/download?id=tox21_10k_data_allsdf'