Maintain dockerfiles (#411)

* maintain dockerfiles

* rename back to sdk.yml

* remove devel docker

* add more requirements.txt

* runtime -> devel

* update readme

* installation directory

* gpu4pyscf -> gpu4pyscf-devel

Author: wxj6000

.github/workflows/nightly_build.yml

@@ -19,7 +19,7 @@ jobs:
 
     - name: Pull CUDA Devel Image
       run: |
-        docker pull wxj6000/gpu4pyscf:latest
+        docker pull pyscf/gpu4pyscf-devel:latest
 
     - name: Run RKS tests
       run: |
@@ -28,8 +28,8 @@ jobs:
           -e CUPY_CACHE_DIR=/workspace/.cupy_cache \
           -e HTTP_PROXY=$HTTP_PROXY \
           -e HTTPS_PROXY=$HTTPS_PROXY \
-          -v $GITHUB_WORKSPACE:/workspace wxj6000/gpu4pyscf:latest \
-          /bin/bash -c "cd /workspace && source build.sh && pytest gpu4pyscf/tests/test_benchmark_rks.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.4.0_rks_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache"
+          -v $GITHUB_WORKSPACE:/workspace pyscf/gpu4pyscf-devel:latest \
+          /bin/bash -c "cd /workspace && pip3 install --target=/tmp/deps -r requirements.txt && export PYTHONPATH=/tmp/deps:$PYTHONPATH && source build.sh && pytest gpu4pyscf/tests/test_benchmark_rks.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.4.0_rks_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache"
 
   test_uks:
     runs-on: [self-hosted, Linux, X64, v100]
@@ -38,7 +38,7 @@ jobs:
 
     - name: Pull CUDA Devel Image
       run: |
-        docker pull wxj6000/gpu4pyscf:latest
+        docker pull pyscf/gpu4pyscf-devel:latest
 
     - name: Run UKS tests
       run: |
@@ -47,8 +47,8 @@ jobs:
           -e CUPY_CACHE_DIR=/workspace/.cupy_cache \
           -e HTTP_PROXY=$HTTP_PROXY \
           -e HTTPS_PROXY=$HTTPS_PROXY \
-          -v $GITHUB_WORKSPACE:/workspace wxj6000/gpu4pyscf:latest \
-          /bin/bash -c "cd /workspace && source build.sh && pytest gpu4pyscf/tests/test_benchmark_uks.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.3.0_uks_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache"
+          -v $GITHUB_WORKSPACE:/workspace pyscf/gpu4pyscf-devel:latest \
+          /bin/bash -c "cd /workspace && pip3 install --target=/tmp/deps -r requirements.txt && export PYTHONPATH=/tmp/deps:$PYTHONPATH && source build.sh && pytest gpu4pyscf/tests/test_benchmark_uks.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.3.0_uks_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache"
 
   test_tddft:
     runs-on: [self-hosted, Linux, X64, v100]
@@ -57,7 +57,7 @@ jobs:
 
     - name: Pull CUDA Devel Image
       run: |
-        docker pull wxj6000/gpu4pyscf:latest
+        docker pull pyscf/gpu4pyscf-devel:latest
 
     - name: Run TDDFT tests
       run: |
@@ -66,26 +66,26 @@ jobs:
           -e CUPY_CACHE_DIR=/workspace/.cupy_cache \
           -e HTTP_PROXY=$HTTP_PROXY \
           -e HTTPS_PROXY=$HTTPS_PROXY \
-          -v $GITHUB_WORKSPACE:/workspace wxj6000/gpu4pyscf:latest \
-          /bin/bash -c "cd /workspace && source build.sh && pytest gpu4pyscf/tests/test_benchmark_tddft.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.3.0_tddft_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache"
+          -v $GITHUB_WORKSPACE:/workspace pyscf/gpu4pyscf-devel:latest \
+          /bin/bash -c "cd /workspace && pip3 install --target=/tmp/deps -r requirements.txt && export PYTHONPATH=/tmp/deps:$PYTHONPATH && source build.sh && pytest gpu4pyscf/tests/test_benchmark_tddft.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.3.0_tddft_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache"
 
   test_ecp:
     runs-on: [self-hosted, Linux, X64, v100]
     steps:
     - uses: actions/checkout@v3
     - name: Pull CUDA Devel Image
       run: |
-        docker pull wxj6000/gpu4pyscf:latest
-    
+        docker pull pyscf/gpu4pyscf-devel:latest
+
     - name: Run ECP tests
       run: |
         docker run --gpus all \
           -u "$(id -u):$(id -g)" \
           -e CUPY_CACHE_DIR=/workspace/.cupy_cache \
           -e HTTP_PROXY=$HTTP_PROXY \
           -e HTTPS_PROXY=$HTTPS_PROXY \
-          -v $GITHUB_WORKSPACE:/workspace wxj6000/gpu4pyscf:latest \
-          /bin/bash -c "cd /workspace && source build.sh && pytest gpu4pyscf/tests/test_benchmark_ecp.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.4.0_ecp_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache"
+          -v $GITHUB_WORKSPACE:/workspace pyscf/gpu4pyscf-devel:latest \
+          /bin/bash -c "cd /workspace && pip3 install --target=/tmp/deps -r requirements.txt && export PYTHONPATH=/tmp/deps:$PYTHONPATH && source build.sh && pytest gpu4pyscf/tests/test_benchmark_ecp.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.4.0_ecp_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache"
 
   test_properties:
     runs-on: [self-hosted, Linux, X64, v100]
@@ -94,7 +94,7 @@ jobs:
 
     - name: Pull CUDA Devel Image
       run: |
-        docker pull wxj6000/gpu4pyscf:latest
+        docker pull pyscf/gpu4pyscf-devel:latest
 
     - name: Run properties tests
       run: |
@@ -103,6 +103,6 @@ jobs:
           -e CUPY_CACHE_DIR=/workspace/.cupy_cache \
           -e HTTP_PROXY=$HTTP_PROXY \
           -e HTTPS_PROXY=$HTTPS_PROXY \
-          -v $GITHUB_WORKSPACE:/workspace wxj6000/gpu4pyscf:latest \
-          /bin/bash -c "cd /workspace && source build.sh && pytest gpu4pyscf/tests/test_benchmark_properties.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.4.0_properties_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache"
+          -v $GITHUB_WORKSPACE:/workspace pyscf/gpu4pyscf-devel:latest \
+          /bin/bash -c "cd /workspace && pip3 install --target=/tmp/deps -r requirements.txt && export PYTHONPATH=/tmp/deps:$PYTHONPATH && source build.sh && pytest gpu4pyscf/tests/test_benchmark_properties.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.4.0_properties_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache"
 

.github/workflows/sdk.yml

@@ -1,6 +1,6 @@
-name: Docker
+name: Release Docker Image
 
-on: 
+on:
 - workflow_dispatch
 
 jobs:
@@ -18,9 +18,10 @@ jobs:
       id: docker_build
       uses: docker/build-push-action@v2
       with:
-        file: dockerfiles/manylinux/Dockerfile
+        file: dockerfiles/ubuntu_devel/Dockerfile
         push: true
-        tags: pyscf/gpu4pyscf-sdk:0.1
+        tags: |
+          pyscf/gpu4pyscf-devel:latest
         #cache-from: type=local,src=/tmp/.buildx-cache
         #cache-to: type=local,dest=/tmp/.buildx-cache
     - name: Image digest

.github/workflows/unittest.yml

@@ -20,7 +20,7 @@ jobs:
 
     - name: Pull CUDA Devel Image
       run: |
-        docker pull wxj6000/gpu4pyscf:latest
+        docker pull pyscf/gpu4pyscf-devel:latest
 
     - name: Test with pytest
       run: |
@@ -29,8 +29,8 @@ jobs:
           -e CUPY_CACHE_DIR=/workspace/.cupy_cache \
           -e HTTP_PROXY=$HTTP_PROXY \
           -e HTTPS_PROXY=$HTTPS_PROXY \
-          -v $GITHUB_WORKSPACE:/workspace wxj6000/gpu4pyscf:latest \
-          /bin/bash -c "cd /workspace && source build.sh && pytest -m 'not benchmark' --cov=/workspace && rm -rf .pytest_cache"
+          -v $GITHUB_WORKSPACE:/workspace pyscf/gpu4pyscf-devel:latest \
+          /bin/bash -c "cd /workspace && pip3 install --target=/tmp/deps -r requirements.txt && export PYTHONPATH=/tmp/deps:$PYTHONPATH && source build.sh && pytest -m 'not benchmark' --cov=/workspace && rm -rf .pytest_cache"
 
   multi-gpu:
     runs-on: [self-hosted, Linux, X64, 2T4]
@@ -39,7 +39,7 @@ jobs:
 
     - name: Pull CUDA Devel Image
       run: |
-        docker pull wxj6000/gpu4pyscf:latest
+        docker pull pyscf/gpu4pyscf-devel:latest
 
     - name: Test with pytest
       run: |
@@ -48,5 +48,5 @@ jobs:
           -e CUPY_CACHE_DIR=/workspace/.cupy_cache \
           -e HTTP_PROXY=$HTTP_PROXY \
           -e HTTPS_PROXY=$HTTPS_PROXY \
-          -v $GITHUB_WORKSPACE:/workspace wxj6000/gpu4pyscf:latest \
-          /bin/bash -c "cd /workspace && source build.sh && pytest -m 'not benchmark' --cov=/workspace && rm -rf .pytest_cache"
+          -v $GITHUB_WORKSPACE:/workspace pyscf/gpu4pyscf-devel:latest \
+          /bin/bash -c "cd /workspace && pip3 install --target=/tmp/deps -r requirements.txt && export PYTHONPATH=/tmp/deps:$PYTHONPATH && source build.sh && pytest -m 'not benchmark' --cov=/workspace && rm -rf .pytest_cache"

README.md

@@ -9,16 +9,26 @@ Installation
 > [!NOTE]
 > The compiled binary packages support compute capability 7.0 and later (Volta and later, such as Tesla V100, RTX 20 series and later).
 
-Run ```nvcc --version``` in your terminal to check the installed CUDA toolkit version. Then, choose the proper package based on your CUDA toolkit version.
+To check your installed CUDA Toolkit version, run
+```sh
+nvcc --version
+```
+Then, install the appropriate package based on your CUDA version:
 
 | Platform      | Command                               | cutensor (**highly recommended**)|
 ----------------| --------------------------------------|----------------------------------|
 | **CUDA 11.x** |  ```pip3 install gpu4pyscf-cuda11x``` | ```pip3 install cutensor-cu11``` |
 | **CUDA 12.x** |  ```pip3 install gpu4pyscf-cuda12x``` | ```pip3 install cutensor-cu12``` |
 
+We **recommend** creating a dedicated environment using:
+```sh
+pip3 install --no-cache-dir -r requirements.txt
+```
+This ensures compatibility and reproducibility, especially since this configuration is used in our nightly benchmarks.
+
 Compilation
 --------
-One can compile the package with
+To compile the package, run the following commands:
 ```sh
 git clone https://github.com/pyscf/gpu4pyscf.git
 cd gpu4pyscf
@@ -36,8 +46,6 @@ There shouldn't be cupy or cutensor compilation during pip install process. If y
 <repo_path>/gpu4pyscf/lib/cutensor.py:<line_number>: UserWarning: using cupy as the tensor contraction engine.
 ```
 
-The package also provides multiple dockerfiles in ```dockerfiles```. One can use them as references to create the compilation envrionment.
-
 Features
 --------
 - Density fitting scheme and direct SCF scheme;

dockerfiles/compile/Dockerfile

@@ -1,7 +1,10 @@
-FROM nvidia/cuda:11.8.0-devel-ubuntu22.04
+FROM nvidia/cuda:12.4.0-devel-ubuntu22.04
 
 RUN apt-get update -y && \
     apt-get install -y --no-install-recommends \
+    git \
+    libopenblas-dev \
+    gfortran \
     python3-dev \
     python3-pip \
     python3-wheel \
@@ -13,5 +16,8 @@ ENV CUDA_HOME="/usr/local/cuda" LD_LIBRARY_PATH="${CUDA_HOME}/lib64::${LD_LIBRAR
 RUN echo "export PATH=${CUDA_HOME}/bin:\$PATH" >> /etc/bash.bashrc
 RUN echo "export LD_LIBRARY_PATH=${CUDA_HOME}/lib64:\$LD_LIBRARY_PATH" >> /etc/bash.bashrc
 
-RUN pip3 install cutensor-cu11
-RUN pip3 install gpu4pyscf-cuda11x
+RUN pip3 install cmake
+RUN pip3 install pytest
+RUN pip3 install pytest-cov
+RUN pip3 install pytest-benchmark
+RUN pip3 install gpu4pyscf-cuda12x

dockerfiles/ubuntu_runtime/Dockerfile renamed to dockerfiles/ubuntu_devel/Dockerfile

@@ -1,23 +1,7 @@
-certifi==2022.9.24
-cupy-cuda117==10.6.0
-cutensor==1.6.0.3
-cutensor-cu11==1.6.1
-cutensornet-cu11==2.0.0
-Cython==0.29.32
-# dftd3==0.7.0
-geometric==1.0
-h5py==3.7.0
-numpy==1.23.5
-opt-einsum==3.3.0
-pandas==1.5.2
-pyarrow==6.0.1
-pyscf==2.1.1
-pyscf-qsdopt==0.1.0
-pytest==7.2.0
-pytest-cov==4.0.0
-pytest-cover==3.0.0
-pytest-coverage==0.0
-python-dateutil==2.8.2
-python-etcd==0.4.5
-python-jose==3.2.0
-python-snappy==0.6.1
+cutensor-cu12==2.2.0
+gpu4pyscf-libxc-cuda12x==0.5.0
+cupy-cuda12x==13.4.1
+pyscf==2.8.0
+basis-set-exchange==0.11
+pyscf-dispersion==1.3.0
+geometric==1.1.0