Merge pull request #13 from zirenjin/master

fix: passing github tests

Author: zhaiwenxi

.github/workflows/build_wheel.yml

@@ -59,7 +59,7 @@ jobs:
         run: curl --proto '=https' --tlsv1.2 -LsSf https://github.com/astral-sh/uv/releases/download/0.2.24/uv-installer.sh | sh
         if: runner.os != 'Linux'
       - name: Build wheels
-        uses: pypa/cibuildwheel@v3.4
+        uses: pypa/cibuildwheel@v4.0
         env:
           CIBW_BUILD_VERBOSITY: 1
           CIBW_ARCHS: all
@@ -143,15 +143,37 @@ jobs:
           images: ghcr.io/deepmodeling/deepmd-kit
 
       - name: Build and push Docker image
-        uses: docker/build-push-action@v7
-        with:
-          context: source/install/docker
-          push: ${{ github.repository_owner == 'deepmodeling' && github.event_name == 'push' && github.actor != 'dependabot[bot]' }}
-          tags: ${{ steps.meta.outputs.tags }}${{ matrix.variant }}
-          labels: ${{ steps.meta.outputs.labels }}
-          build-args: |
-            VARIANT=${{ matrix.variant }}
-            CUDA_VERSION=${{ matrix.cuda_version }}
+        run: |
+          set -eo pipefail
+          should_push="${{ github.repository_owner == 'deepmodeling' && github.event_name == 'push' && github.actor != 'dependabot[bot]' }}"
+          echo "${{ steps.meta.outputs.tags }}${{ matrix.variant }}" > /tmp/docker_tags.txt
+          echo "${{ steps.meta.outputs.labels }}" > /tmp/docker_labels.txt
+          # Build args as a bash array so values with spaces survive word splitting.
+          args=(
+            --file source/install/docker/Dockerfile
+            --build-arg "VARIANT=${{ matrix.variant }}"
+            --build-arg "CUDA_VERSION=${{ matrix.cuda_version }}"
+          )
+          while IFS= read -r t; do
+            [ -n "$t" ] && args+=(-t "$t")
+          done < /tmp/docker_tags.txt
+          while IFS= read -r l; do
+            [ -n "$l" ] && args+=(--label "$l")
+          done < /tmp/docker_labels.txt
+          [ "$should_push" = "true" ] && args+=(--push)
+          max_retry=3
+          for i in $(seq 1 $max_retry); do
+            echo "Docker build attempt $i/$max_retry ..."
+            set +e
+            docker buildx build "${args[@]}" source/install/docker
+            ec=$?
+            set -e
+            [ $ec -eq 0 ] && exit 0
+            echo "Docker build failed (exit $ec), retrying in 5s ..."
+            sleep 5
+          done
+          echo "Docker build failed after $max_retry attempts."
+          exit 1
 
   build_pypi_index:
     needs: [build_wheels, build_sdist]

…ithub/workflows/property_tools_tests.yml .github/workflows/dpa_adapt_tests.yml.github/workflows/property_tools_tests.yml renamed to .github/workflows/dpa_adapt_tests.yml .github/workflows/property_tools_tests.yml renamed to .github/workflows/dpa_adapt_tests.yml

@@ -1,16 +1,16 @@
-name: DeePMD Property Tools Tests
+name: dpa_adapt Tests
 
 on:
   push:
     paths:
-      - "deepmd/dpa_adapt/**"
+      - "dpa_adapt/**"
       - "source/tests/dpa_adapt/**"
-      - ".github/workflows/property_tools_tests.yml"
+      - ".github/workflows/dpa_adapt_tests.yml"
   pull_request:
     paths:
-      - "deepmd/dpa_adapt/**"
+      - "dpa_adapt/**"
       - "source/tests/dpa_adapt/**"
-      - ".github/workflows/property_tools_tests.yml"
+      - ".github/workflows/dpa_adapt_tests.yml"
 
 jobs:
   test:

.gitignore

@@ -74,3 +74,4 @@ frozen_model.*
 # Test system directories
 system/
 *.expected
+examples/dpa_adapt/raw/

dpa_adapt/data/smiles.py

@@ -2,7 +2,7 @@
 """SMILES → 3D coordinates → deepmd/npy conversion.
 
 Provides the molecular data ingestion pipeline originally from
-``deepmd_property_tools``:
+``dpa_adapt``:
 
 - Parse CSV files with SMILES (or pre-generated MOL files) and property labels
 - Generate 3D conformers via RDKit (ETKDGv3 + MMFF/UFF optimisation)

source/tests/dpa_adapt/test_auto_convert.py

@@ -18,7 +18,7 @@
 except ImportError:
     _HAS_RDKIT = False
 
-from deepmd.dpa_adapt.data.convert import (
+from dpa_adapt.data.convert import (
     _is_smiles_input,
     _sniff_csv,
     _sniff_xlsx,
@@ -184,7 +184,7 @@ class TestSmoke:
     """Minimal round-trip: SMILES → npy → load_data."""
 
     def test_smiles_round_trip(self, tmp_path):
-        from deepmd.dpa_adapt.data.loader import (
+        from dpa_adapt.data.loader import (
             load_data,
         )
 

source/tests/dpa_adapt/test_backend_contract.py

@@ -1,5 +1,5 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
-"""Contract tests for ``deepmd.dpa_adapt._backend``.
+"""Contract tests for ``dpa_adapt._backend``.
 
 These tests call **real** deepmd APIs — no mocks — on a minimal synthetic
 DPA-3 descriptor model.  Their purpose is to catch silent breakage when
@@ -134,7 +134,7 @@ class TestBackendContract:
     def _require_deepmd(self):
         """Skip if the deepmd model builder is not usable."""
         try:
-            from deepmd.dpa_adapt._backend import (
+            from dpa_adapt._backend import (
                 build_model_from_config,
             )
 
@@ -147,7 +147,7 @@ def _extractor(self):
         """Build a model + extractor, yield it, then **always** disable the
         descriptor hook so a test failure never leaks global state.
         """
-        from deepmd.dpa_adapt._backend import (
+        from dpa_adapt._backend import (
             _DescriptorExtraction,
             build_model_from_config,
         )
@@ -163,7 +163,7 @@ def _extractor(self):
 
     def test_build_model_from_config(self):
         """``build_model_from_config`` succeeds with minimal config."""
-        from deepmd.dpa_adapt._backend import (
+        from dpa_adapt._backend import (
             build_model_from_config,
         )
 
@@ -258,7 +258,7 @@ def test_get_torch_device_returns_device(self):
         if isinstance(sys.modules.get("torch"), MagicMock):
             pytest.skip("torch is mocked by another test")
 
-        from deepmd.dpa_adapt._backend import (
+        from dpa_adapt._backend import (
             get_torch_device,
         )
 
@@ -276,7 +276,7 @@ def test_load_torch_file_roundtrip(self, tmp_path):
 
         import torch
 
-        from deepmd.dpa_adapt._backend import (
+        from dpa_adapt._backend import (
             load_torch_file,
         )
 
@@ -296,7 +296,7 @@ def test_freeze_bundle_has_format_version(self, tmp_path):
             patch,
         )
 
-        from deepmd.dpa_adapt import (
+        from dpa_adapt import (
             DPAFineTuner,
         )
 
@@ -322,7 +322,7 @@ def _fake_extract(self, systems):
             ft.fit(str(system), target_key="energy")
             frozen = ft.freeze(str(tmp_path / "model.pth"))
 
-        from deepmd.dpa_adapt._backend import (
+        from dpa_adapt._backend import (
             load_torch_file,
         )
 

source/tests/dpa_adapt/test_cache.py

@@ -3,15 +3,15 @@
 
 import numpy as np
 
-from deepmd.dpa_adapt.data.desc_cache import (
+from dpa_adapt.data.desc_cache import (
     _cache_dir,
     _cache_key,
     _data_fingerprint,
     _per_system_cache_path,
     _system_fingerprint,
     ensure_per_system_cache,
 )
-from deepmd.dpa_adapt.data.loader import (
+from dpa_adapt.data.loader import (
     load_data,
 )
 
@@ -123,7 +123,7 @@ def _extract_features(inner_self, systems):
                 return np.zeros((2, 8))
 
         monkeypatch.setattr(
-            "deepmd.dpa_adapt.finetuner.DPAFineTuner",
+            "dpa_adapt.finetuner.DPAFineTuner",
             FakeFineTuner,
         )
         ensure_per_system_cache(
@@ -150,7 +150,7 @@ def _extract_features(inner_self, systems):
             _device = None
 
         monkeypatch.setattr(
-            "deepmd.dpa_adapt.finetuner.DPAFineTuner",
+            "dpa_adapt.finetuner.DPAFineTuner",
             FakeFineTuner,
         )
         ensure_per_system_cache(

source/tests/dpa_adapt/test_conditions.py

@@ -34,11 +34,11 @@ def _pickle_load(path, **kwargs):
 
 sys.modules.setdefault("torch", _mock_torch)
 
-from deepmd.dpa_adapt import (
+from dpa_adapt import (
     DPAFineTuner,
     DPAPredictor,
 )
-from deepmd.dpa_adapt.conditions import (
+from dpa_adapt.conditions import (
     ConditionManager,
     DPAConditionError,
 )

source/tests/dpa_adapt/test_config_merge.py

@@ -1,11 +1,11 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
-"""Tests for recursive dict merge (was deepmd_property_tools ConfigHandler)."""
+"""Tests for recursive dict merge (was dpa_adapt ConfigHandler)."""
 
 from __future__ import (
     annotations,
 )
 
-from deepmd.dpa_adapt.data.smiles import _deep_merge  # re-exported for reuse
+from dpa_adapt.data.smiles import _deep_merge  # re-exported for reuse
 
 
 def test_merge_deep_updates_nested_dicts() -> None: