Merge branch 'deepmodeling:develop' into grad

# Conflicts:
#	tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref
#	tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref
#	tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref
#	tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref
#	tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref
#	tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref
#	tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref
#	tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref

Author: ErjieWu

.github/workflows/cuda.yml

@@ -50,6 +50,13 @@ jobs:
           cmake --build build -j4
           cmake --install build
 
+      - name: Module_LCAO CUDA Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          ctest --test-dir build -V --timeout 1700 -R '^(MODULE_LCAO_tddft_radial_interpolation_cuda_test|MODULE_LCAO_tddft_snap_psibeta_half_test)$'
+
       - name: Test 11_PW_GPU
         run: |
           cd tests/11_PW_GPU
@@ -74,3 +81,15 @@ jobs:
         run: |
           cd tests/16_SDFT_GPU
           bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
+
+      - name: Test 01_PW on GPU
+        run: |
+          cd tests/01_PW
+          find . -name INPUT | while read f; do
+              if grep -q "^device" "$f"; then
+                  sed -i 's/^device.*/device    gpu/' "$f"
+              else
+                  echo "device    gpu" >> "$f"
+              fi
+          done
+          bash ../integrate/Autotest.sh -n 1 -a abacus -f CASES_GPU.txt

.github/workflows/devcontainer.yml

@@ -1,75 +1,90 @@
 name: Container
 
 on:
-  create:
   push:
     branches:
       - develop
     tags:
-      - 'v*'
+      - "v*"
   workflow_dispatch:
 
+permissions:
+  contents: read
+  packages: write
+
+concurrency:
+  group: container-${{ github.ref }}
+  cancel-in-progress: ${{ github.ref == 'refs/heads/develop' }}
+
 defaults:
   run:
     shell: bash
 
 jobs:
   build_container_and_push:
+    name: Build and push (${{ matrix.dockerfile }})
     runs-on: X64
-    if: github.repository_owner == 'deepmodeling'
+
+    if: >-
+      github.repository == 'deepmodeling/abacus-develop' &&
+      (github.ref == 'refs/heads/develop' ||
+       startsWith(github.ref, 'refs/tags/v'))
+
     strategy:
       matrix:
-        dockerfile: ["gnu","intel","cuda"]
+        dockerfile:
+          - gnu
+          - intel
+          - cuda
+
     steps:
-      - name: Force Clean Workspace
+      - name: Configure Docker client
         run: |
-          sudo chattr -i -R ${{ github.workspace }} 2>/dev/null || true
-          sudo chown -R $USER:$USER ${{ github.workspace }}
-          sudo find ${{ github.workspace }} -mindepth 1 -delete
-        
-      - name: Checkout
-        uses: actions/checkout@v7
+          config_dir="${RUNNER_TEMP}/docker-${GITHUB_RUN_ID}-${GITHUB_RUN_ATTEMPT}-${{ matrix.dockerfile }}"
+          mkdir -p "${config_dir}"
+          echo "DOCKER_CONFIG=${config_dir}" >> "${GITHUB_ENV}"
 
-      - name: Docker meta
+      - name: Docker metadata
         id: meta
         uses: docker/metadata-action@v6
         with:
           images: |
             ghcr.io/deepmodeling/abacus-${{ matrix.dockerfile }}
             dp-harbor-registry.us-east-1.cr.aliyuncs.com/deepmodeling/abacus-${{ matrix.dockerfile }}
+          flavor: |
+            latest=false
           tags: |
-            type=semver,pattern={{version}},enable=${{ github.ref_type == 'tag' }}
+            type=semver,pattern={{version}},value=${{ github.ref_name }},enable=${{ github.ref_type == 'tag' }}
             type=raw,value=latest
 
-      - name: Fix Docker Directory Permissions
-        run: |
-          sudo mkdir -p /home/runner/.docker
-          sudo chown -R $USER:$USER /home/runner/.docker
-
       - name: Setup Docker Buildx
         uses: docker/setup-buildx-action@v4
 
       - name: Login to GitHub Container Registry
+        if: github.event_name != 'workflow_dispatch'
         uses: docker/login-action@v4
         with:
           registry: ghcr.io
           username: ${{ github.actor }}
           password: ${{ secrets.GITHUB_TOKEN }}
 
       - name: Login to Aliyun Registry
+        if: github.event_name != 'workflow_dispatch'
         uses: docker/login-action@v4
         with:
           registry: dp-harbor-registry.us-east-1.cr.aliyuncs.com
-            # AliCloud automatically mirrors to registry.dp.tech
+          # AliCloud automatically mirrors this registry to registry.dp.tech.
           username: ${{ secrets.DP_HARBOR_USERNAME }}
           password: ${{ secrets.DP_HARBOR_PASSWORD }}
 
-      - name: Build and Push Container
+      - name: Build and push container
         uses: docker/build-push-action@v7
         with:
+          context: "{{defaultContext}}"
+          file: Dockerfile.${{ matrix.dockerfile }}
+          push: ${{ github.event_name != 'workflow_dispatch' }}
           tags: ${{ steps.meta.outputs.tags }}
           labels: ${{ steps.meta.outputs.labels }}
-          file: Dockerfile.${{ matrix.dockerfile }}
-          push: true
-          cache-from: type=registry,ref=ghcr.io/deepmodeling/abacus-${{ matrix.dockerfile }}:latest
+          cache-from: |
+            type=registry,ref=ghcr.io/deepmodeling/abacus-${{ matrix.dockerfile }}:latest
           cache-to: type=inline

.github/workflows/interface.yml

@@ -37,7 +37,7 @@ jobs:
         uses: actions/checkout@v7
 
       - name: Set up Python 3.10
-        uses: actions/setup-python@v6
+        uses: actions/setup-python@v7
         with:
           python-version: "3.10"
 

.github/workflows/pytest.yml

@@ -17,7 +17,7 @@ jobs:
       - name: Checkout
         uses: actions/checkout@v7
       - name: Set up Python
-        uses: actions/setup-python@v6
+        uses: actions/setup-python@v7
         with:
             python-version: 3.8
       - name: Build Pyabacus