Add tests to the project

.github/workflows/tests.yml

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+name: Tests
+
+on:
+  push:
+    branches: [main]
+  pull_request:
+    branches: [main]
+
+jobs:
+  # -----------------------------------------------------------------------
+  # Downloader tests (~1 min)
+  # -----------------------------------------------------------------------
+  test-downloader:
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        working-directory: src/downloader
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+
+      - name: Install dependencies
+        run: |
+          pip install -r requirements.txt
+          pip install pytest pyyaml
+
+      - name: Run tests
+        run: pytest tests/ -v --tb=short
+
+  # -----------------------------------------------------------------------
+  # Simulator tests - pure Python logic only (~1 min)
+  # -----------------------------------------------------------------------
+  test-simulator:
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        working-directory: src/simulator
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+
+      - name: Install dependencies
+        run: pip install numpy pytest pymatgen
+
+      - name: Run tests
+        run: pytest tests/ -v --tb=short
+
+  # -----------------------------------------------------------------------
+  # Trainer tests (~3 min)
+  # -----------------------------------------------------------------------
+  test-trainer:
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        working-directory: src/trainer
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+
+      - name: Install CPU-only PyTorch and dependencies
+        run: |
+          pip install torch --index-url https://download.pytorch.org/whl/cpu
+          pip install pytorch-lightning numpy pyyaml tqdm matplotlib scikit-learn pytest
+
+      - name: Run tests
+        run: pytest tests/ -v --tb=short
+
+  # -----------------------------------------------------------------------
+  # UI backend tests (~3 min)
+  # -----------------------------------------------------------------------
+  test-ui-backend:
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        working-directory: src/ui
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+
+      - name: Install CPU-only PyTorch and dependencies
+        run: |
+          pip install torch --index-url https://download.pytorch.org/whl/cpu
+          pip install -r requirements.txt
+          pip install pytest httpx
+
+      - name: Run tests
+        run: pytest tests/ -v --tb=short
+
+  # -----------------------------------------------------------------------
+  # UI frontend tests (~2 min)
+  # -----------------------------------------------------------------------
+  test-ui-frontend:
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        working-directory: src/ui/frontend
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-node@v4
+        with:
+          node-version: "18"
+          cache: "npm"
+          cache-dependency-path: src/ui/frontend/package-lock.json
+
+      - name: Install dependencies
+        run: npm ci
+
+      - name: Install Vitest
+        run: npm install --save-dev vitest
+
+      - name: Run tests
+        run: npx vitest run --reporter=verbose

pytest.ini

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+[pytest]
+# Root-level pytest config ensures rootdir is the repo root,
+# preventing src/trainer/pyproject.toml from being used as config.
+testpaths =
+    src/downloader/tests
+    src/simulator/tests
+    src/trainer/tests
+    src/ui/tests

src/downloader/tests/test_downloader.py

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+"""Unit tests for the downloader module."""
+
+import os
+import sys
+import tempfile
+from pathlib import Path
+from unittest.mock import patch, MagicMock
+
+import pytest
+import yaml
+
+# Add parent directory to path so we can import the module
+sys.path.insert(0, str(Path(__file__).resolve().parent.parent))
+
+from downloader import (
+    load_config,
+    ensure_output_dir,
+    get_api_key,
+    passes_filters,
+    _get_crystal_system_from_sg,
+    is_spacegroup_stable,
+    _write_cif_from_struct,
+)
+
+
+# ---------------------------------------------------------------------------
+# load_config
+# ---------------------------------------------------------------------------
+class TestLoadConfig:
+    def test_valid_yaml(self, tmp_path):
+        cfg_file = tmp_path / "config.yaml"
+        cfg_file.write_text("output_directory: /data/raw_cif\nfilters:\n  max_atoms: 500\n")
+        cfg = load_config(cfg_file)
+        assert cfg["output_directory"] == "/data/raw_cif"
+        assert cfg["filters"]["max_atoms"] == 500
+
+    def test_empty_yaml_returns_empty_dict(self, tmp_path):
+        cfg_file = tmp_path / "empty.yaml"
+        cfg_file.write_text("")
+        cfg = load_config(cfg_file)
+        assert cfg == {}
+
+    def test_missing_file_raises(self, tmp_path):
+        with pytest.raises(FileNotFoundError):
+            load_config(tmp_path / "nonexistent.yaml")
+
+
+# ---------------------------------------------------------------------------
+# ensure_output_dir
+# ---------------------------------------------------------------------------
+class TestEnsureOutputDir:
+    def test_creates_directory(self, tmp_path):
+        new_dir = tmp_path / "a" / "b" / "c"
+        assert not new_dir.exists()
+        ensure_output_dir(new_dir)
+        assert new_dir.is_dir()
+
+    def test_existing_directory_no_error(self, tmp_path):
+        ensure_output_dir(tmp_path)  # already exists
+
+
+# ---------------------------------------------------------------------------
+# get_api_key
+# ---------------------------------------------------------------------------
+class TestGetApiKey:
+    def test_returns_key_from_env(self, monkeypatch):
+        monkeypatch.setenv("MP_API_KEY", "test-key-123")
+        assert get_api_key() == "test-key-123"
+
+    def test_raises_when_missing(self, monkeypatch):
+        monkeypatch.delenv("MP_API_KEY", raising=False)
+        with pytest.raises(RuntimeError, match="MP_API_KEY"):
+            get_api_key()
+
+    def test_raises_when_empty(self, monkeypatch):
+        monkeypatch.setenv("MP_API_KEY", "   ")
+        with pytest.raises(RuntimeError, match="MP_API_KEY"):
+            get_api_key()
+
+
+# ---------------------------------------------------------------------------
+# _get_crystal_system_from_sg
+# ---------------------------------------------------------------------------
+class TestGetCrystalSystemFromSg:
+    @pytest.mark.parametrize(
+        "sg_num, expected",
+        [
+            (1, 1),    # Triclinic
+            (2, 1),    # Triclinic boundary
+            (3, 2),    # Monoclinic
+            (15, 2),   # Monoclinic boundary
+            (16, 3),   # Orthorhombic
+            (74, 3),   # Orthorhombic boundary
+            (75, 4),   # Tetragonal
+            (142, 4),  # Tetragonal boundary
+            (143, 5),  # Trigonal
+            (167, 5),  # Trigonal boundary
+            (168, 6),  # Hexagonal
+            (194, 6),  # Hexagonal boundary
+            (195, 7),  # Cubic
+            (230, 7),  # Cubic boundary
+        ],
+    )
+    def test_valid_space_groups(self, sg_num, expected):
+        assert _get_crystal_system_from_sg(sg_num) == expected
+
+    def test_invalid_returns_none(self):
+        assert _get_crystal_system_from_sg(231) is None
+        assert _get_crystal_system_from_sg(None) is None
+        assert _get_crystal_system_from_sg("abc") is None
+
+    def test_zero_and_negative_map_to_triclinic(self):
+        # Code treats sg_num <= 2 as Triclinic (no lower-bound guard)
+        assert _get_crystal_system_from_sg(0) == 1
+        assert _get_crystal_system_from_sg(-1) == 1
+
+
+# ---------------------------------------------------------------------------
+# passes_filters
+# ---------------------------------------------------------------------------
+class TestPassesFilters:
+    def _make_mock_structure(self, num_atoms=10, volume=100.0):
+        """Create a mock structure with controllable atom count and volume."""
+        mock = MagicMock()
+        mock.__len__ = MagicMock(return_value=num_atoms)
+        mock.volume = volume
+        return mock
+
+    def test_no_filters_passes(self):
+        struct = self._make_mock_structure()
+        assert passes_filters(struct, {}) is True
+
+    def test_max_atoms_pass(self):
+        struct = self._make_mock_structure(num_atoms=100)
+        assert passes_filters(struct, {"max_atoms": 500}) is True
+
+    def test_max_atoms_fail(self):
+        struct = self._make_mock_structure(num_atoms=600)
+        assert passes_filters(struct, {"max_atoms": 500}) is False
+
+    def test_max_atoms_boundary(self):
+        struct = self._make_mock_structure(num_atoms=500)
+        assert passes_filters(struct, {"max_atoms": 500}) is True
+
+    def test_min_volume_pass(self):
+        struct = self._make_mock_structure(volume=200.0)
+        assert passes_filters(struct, {"min_volume": 100.0}) is True
+
+    def test_min_volume_fail(self):
+        struct = self._make_mock_structure(volume=50.0)
+        assert passes_filters(struct, {"min_volume": 100.0}) is False
+
+    def test_max_volume_pass(self):
+        struct = self._make_mock_structure(volume=500.0)
+        assert passes_filters(struct, {"max_volume": 1000.0}) is True
+
+    def test_max_volume_fail(self):
+        struct = self._make_mock_structure(volume=1500.0)
+        assert passes_filters(struct, {"max_volume": 1000.0}) is False
+
+    def test_combined_filters(self):
+        struct = self._make_mock_structure(num_atoms=100, volume=500.0)
+        filters = {"max_atoms": 200, "min_volume": 100.0, "max_volume": 1000.0}
+        assert passes_filters(struct, filters) is True
+
+    def test_combined_filters_fail_atoms(self):
+        struct = self._make_mock_structure(num_atoms=300, volume=500.0)
+        filters = {"max_atoms": 200, "min_volume": 100.0, "max_volume": 1000.0}
+        assert passes_filters(struct, filters) is False
+
+
+# ---------------------------------------------------------------------------
+# is_spacegroup_stable
+# ---------------------------------------------------------------------------
+class TestIsSpacegroupStable:
+    def test_all_same(self):
+        grid = [[225, 225], [225, 225]]
+        assert is_spacegroup_stable(grid) is True
+
+    def test_different_values(self):
+        grid = [[225, 225], [225, 226]]
+        assert is_spacegroup_stable(grid) is False
+
+    def test_single_value(self):
+        grid = [[225]]
+        assert is_spacegroup_stable(grid) is True
+
+    def test_empty_grid(self):
+        grid = [[]]
+        assert is_spacegroup_stable(grid) is False
+
+    def test_all_zeros(self):
+        grid = [[0, 0], [0, 0]]
+        assert is_spacegroup_stable(grid) is True
+
+    def test_zero_and_nonzero(self):
+        grid = [[0, 225], [225, 225]]
+        assert is_spacegroup_stable(grid) is False
+
+
+# ---------------------------------------------------------------------------
+# _write_cif_from_struct
+# ---------------------------------------------------------------------------
+class TestWriteCifFromStruct:
+    def test_writes_file_with_comment(self, tmp_path):
+        """Test that CIF writing adds space group comment."""
+        mock_structure = MagicMock()
+        out_path = tmp_path / "test.cif"
+
+        # Mock CifWriter to write a minimal CIF file
+        with patch("downloader.CifWriter") as MockCifWriter:
+            mock_writer = MagicMock()
+            MockCifWriter.return_value = mock_writer
+
+            def write_side_effect(path):
+                with open(path, "w") as f:
+                    f.write("data_test\n_cell_length_a 5.0\n")
+
+            mock_writer.write_file.side_effect = write_side_effect
+
+            _write_cif_from_struct(mock_structure, out_path, sg_num=225, sg_symbol="Fm-3m")
+
+        assert out_path.exists()
+        content = out_path.read_text()
+        assert "Fm-3m" in content
+        assert "_original_symmetry_space_group_name_H-M" in content