Merge branch 'devel' into pre-commit-ci-update-config

.github/workflows/build_cc.yml

@@ -37,7 +37,7 @@ jobs:
          wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.0-1_all.deb \
          && sudo dpkg -i cuda-keyring_1.0-1_all.deb \
          && sudo apt-get update \
-         && sudo apt-get -y install cuda-cudart-dev-12-0 cuda-nvcc-12-0
+         && sudo apt-get -y install cuda-cudart-dev-12-2 cuda-nvcc-12-2
       if: matrix.variant == 'cuda120'
       env:
         DEBIAN_FRONTEND: noninteractive

.github/workflows/test_cuda.yml

@@ -11,7 +11,7 @@ jobs:
     runs-on: nvidia
     # https://github.com/deepmodeling/deepmd-kit/pull/2884#issuecomment-1744216845
     container:
-      image: nvidia/cuda:11.8.0-cudnn8-devel-ubuntu22.04
+      image: nvidia/cuda:12.2.0-devel-ubuntu22.04
       options: --gpus all
     if: github.repository_owner == 'deepmodeling' && github.event.label.name == 'Test CUDA' || github.event_name == 'workflow_dispatch'
     steps:
@@ -31,16 +31,17 @@ jobs:
          wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.0-1_all.deb \
          && sudo dpkg -i cuda-keyring_1.0-1_all.deb \
          && sudo apt-get update \
-         && sudo apt-get -y install cuda-11-8 libcudnn8=8.9.5.*-1+cuda11.8
+         && sudo apt-get -y install cuda-12-2 libcudnn8=8.9.5.*-1+cuda12.2
       if: false  # skip as we use nvidia image
     - name: Set PyPI mirror for Aliyun cloud machine
       run: python -m pip config --user set global.index-url https://mirrors.aliyun.com/pypi/simple/
     - run: python -m pip install -U "pip>=21.3.1,!=23.0.0"
-    - run: python -m pip install -v -e .[gpu,test,lmp,cu11] "ase @ https://gitlab.com/ase/ase/-/archive/8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f/ase-8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f.tar.gz"
+    - run: python -m pip install "tensorflow>=2.15.0rc0"
+    - run: python -m pip install -v -e .[gpu,test,lmp,cu12] "ase @ https://gitlab.com/ase/ase/-/archive/8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f/ase-8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f.tar.gz"
       env:
         DP_BUILD_TESTING: 1
         DP_VARIANT: cuda
-        CUDA_PATH: /usr/local/cuda-11.8
+        CUDA_PATH: /usr/local/cuda-12.2
     - run: dp --version
     - run: python -m pytest -s --cov=deepmd --cov=deepmd_utils source/tests --durations=0
     - run: source/install/test_cc_local.sh
@@ -52,7 +53,7 @@ jobs:
         CMAKE_GENERATOR: Ninja
         DP_VARIANT: cuda
         DP_USE_MPICH2: 1
-        CUDA_PATH: /usr/local/cuda-11.8
+        CUDA_PATH: /usr/local/cuda-12.2
     - run: |
         export LD_LIBRARY_PATH=$GITHUB_WORKSPACE/dp_test/lib:$CUDA_PATH/lib64:$LD_LIBRARY_PATH
         export PATH=$GITHUB_WORKSPACE/dp_test/bin:$PATH
@@ -63,7 +64,7 @@ jobs:
         TF_INTRA_OP_PARALLELISM_THREADS: 1
         TF_INTER_OP_PARALLELISM_THREADS: 1
         LAMMPS_PLUGIN_PATH: ${{ github.workspace }}/dp_test/lib/deepmd_lmp
-        CUDA_PATH: /usr/local/cuda-11.8
+        CUDA_PATH: /usr/local/cuda-12.2
     - uses: codecov/codecov-action@v3
       with:
         gcov: true

backend/find_tensorflow.py

@@ -87,6 +87,13 @@ def find_tensorflow() -> Tuple[Optional[str], List[str]]:
         # TypeError if submodule_search_locations are None
         # IndexError if submodule_search_locations is an empty list
     except (AttributeError, TypeError, IndexError):
+        if os.environ.get("CIBUILDWHEEL", "0") == "1":
+            # CUDA 12.2
+            requires.extend(
+                [
+                    "tensorflow-cpu>=2.15.0rc0; platform_machine=='x86_64' and platform_system == 'Linux'",
+                ]
+            )
         requires.extend(get_tf_requirement()["cpu"])
         # setuptools will re-find tensorflow after installing setup_requires
         tf_install_dir = None
@@ -129,6 +136,8 @@ def get_tf_requirement(tf_version: str = "") -> dict:
             "cpu": [
                 "tensorflow-cpu; platform_machine!='aarch64' and (platform_machine!='arm64' or platform_system != 'Darwin')",
                 "tensorflow; platform_machine=='aarch64' or (platform_machine=='arm64' and platform_system == 'Darwin')",
+                # https://github.com/tensorflow/tensorflow/issues/61830
+                "tensorflow-cpu<2.15; platform_system=='Windows'",
                 *extra_requires,
             ],
             "gpu": [

doc/install/easy-install-dev.md

@@ -17,10 +17,10 @@ docker pull ghcr.io/deepmodeling/deepmd-kit:devel
 Below is an one-line shell command to download the [artifact](https://nightly.link/deepmodeling/deepmd-kit/workflows/build_wheel/devel/artifact.zip) containing wheels and install it with `pip`:
 
 ```sh
-pip install -U --pre deepmd-kit[gpu,cu11,lmp] --extra-index-url https://deepmodeling.github.io/deepmd-kit/simple
+pip install -U --pre deepmd-kit[gpu,cu12,lmp] --extra-index-url https://deepmodeling.github.io/deepmd-kit/simple
 ```
 
-`cu11` and `lmp` are optional, which is the same as the stable version.
+`cu12` and `lmp` are optional, which is the same as the stable version.
 
 ## Download pre-compiled C Library
 

doc/install/easy-install.md

@@ -84,13 +84,13 @@ docker pull deepmodeling/dpmdkit-rocm:dp2.0.3-rocm4.5.2-tf2.6-lmp29Sep2021
 
 ## Install Python interface with pip
 
-If you have no existing TensorFlow installed, you can use `pip` to install the pre-built package of the Python interface with CUDA 11 supported:
+If you have no existing TensorFlow installed, you can use `pip` to install the pre-built package of the Python interface with CUDA 12 supported:
 
 ```bash
-pip install deepmd-kit[gpu,cu11]
+pip install deepmd-kit[gpu,cu12]
 ```
 
-`cu11` is required only when CUDA Toolkit and cuDNN were not installed.
+`cu12` is required only when CUDA Toolkit and cuDNN were not installed.
 
 Or install the CPU version without CUDA supported:
 ```bash
@@ -99,7 +99,7 @@ pip install deepmd-kit[cpu]
 
 [The LAMMPS module](../third-party/lammps-command.md) and [the i-Pi driver](../third-party/ipi.md) are only provided on Linux and macOS. To install LAMMPS and/or i-Pi, add `lmp` and/or `ipi` to extras:
 ```bash
-pip install deepmd-kit[gpu,cu11,lmp,ipi]
+pip install deepmd-kit[gpu,cu12,lmp,ipi]
 ```
 MPICH is required for parallel running. (The macOS arm64 package doesn't support MPI yet.)
 

doc/install/install-from-c-library.md

@@ -2,7 +2,7 @@
 
 DeePMD-kit provides pre-compiled C library package (`libdeepmd_c.tar.gz`) in each [release](https://github.com/deepmodeling/deepmd-kit/releases). It can be used to build the [LAMMPS plugin](./install-lammps.md) and [GROMACS patch](./install-gromacs.md), as well as many [third-party software packages](../third-party/out-of-deepmd-kit.md), without building TensorFlow and DeePMD-kit on one's own.
 
-The library is built in Linux (GLIBC 2.17) with CUDA 11.8. It's noted that this package does not contain CUDA Toolkit and cuDNN, so one needs to download them from the NVIDIA website.
+The library is built in Linux (GLIBC 2.17) with CUDA 12.2. It's noted that this package does not contain CUDA Toolkit and cuDNN, so one needs to download them from the NVIDIA website.
 
 ## Use Pre-compiled C Library to build the LAMMPS plugin and GROMACS patch
 

pyproject.toml

@@ -25,7 +25,7 @@ classifiers = [
     "Programming Language :: C",
     "Programming Language :: C++",
     "Programming Language :: Python :: 3 :: Only",
-    "Environment :: GPU :: NVIDIA CUDA :: 11.8",
+    "Environment :: GPU :: NVIDIA CUDA :: 12 :: 12.2",
     "Intended Audience :: Science/Research",
     "Programming Language :: Python :: 3.7",
     "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
@@ -133,9 +133,8 @@ test-command = [
 test-extras = ["cpu", "test", "lmp", "ipi"]
 build = ["cp310-*"]
 skip = ["*-win32", "*-manylinux_i686", "*-musllinux*"]
-# TODO: bump to "latest" tag when CUDA supports GCC 12
-manylinux-x86_64-image = "quay.io/pypa/manylinux_2_28_x86_64:2022-11-19-1b19e81"
-manylinux-aarch64-image = "quay.io/pypa/manylinux_2_28_aarch64:2022-11-19-1b19e81"
+manylinux-x86_64-image = "manylinux_2_28"
+manylinux-aarch64-image = "manylinux_2_28"
 
 [tool.cibuildwheel.macos]
 environment = { PIP_PREFER_BINARY="1", DP_LAMMPS_VERSION="stable_2Aug2023_update1", DP_ENABLE_IPI="1" }
@@ -152,7 +151,7 @@ repair-wheel-command = "auditwheel repair --exclude libtensorflow_framework.so.2
 environment-pass = ["CIBW_BUILD", "DP_VARIANT"]
 environment = { PIP_PREFER_BINARY="1", DP_LAMMPS_VERSION="stable_2Aug2023_update1", DP_ENABLE_IPI="1", MPI_HOME="/usr/lib64/mpich", PATH="/usr/lib64/mpich/bin:$PATH" }
 before-all = [
-    """{ if [ "$(uname -m)" = "x86_64" ] ; then yum config-manager --add-repo http://developer.download.nvidia.com/compute/cuda/repos/rhel8/x86_64/cuda-rhel8.repo && yum install -y cuda-nvcc-11-8 cuda-cudart-devel-11-8; fi }""",
+    """{ if [ "$(uname -m)" = "x86_64" ] ; then yum config-manager --add-repo http://developer.download.nvidia.com/compute/cuda/repos/rhel8/x86_64/cuda-rhel8.repo && yum install -y cuda-nvcc-12-2 cuda-cudart-devel-12-2; fi }""",
     "yum install -y mpich-devel",
 ]
 

source/install/docker/Dockerfile

@@ -4,7 +4,7 @@ RUN python -m venv /opt/deepmd-kit
 ENV PATH="/opt/deepmd-kit/bin:$PATH"
 # Install package
 COPY dist /dist
-RUN pip install "$(ls /dist/deepmd_kit-*manylinux*_x86_64.whl)[gpu,cu11,lmp,ipi]" \
+RUN pip install "$(ls /dist/deepmd_kit-*manylinux*_x86_64.whl)[gpu,cu12,lmp,ipi]" \
     && dp -h \
     && lmp -h \
     && dp_ipi \

source/install/docker_package_c.sh

@@ -3,7 +3,7 @@ set -e
 SCRIPT_PATH=$(dirname $(realpath -s $0))
 
 docker run --rm -v ${SCRIPT_PATH}/../..:/root/deepmd-kit -w /root/deepmd-kit \
-	tensorflow/build:2.13-python3.11 \
+	tensorflow/build:2.15-python3.11 \
 	/bin/sh -c "pip install tensorflow cmake \
             && cd /root/deepmd-kit/source/install \
             && CC=/dt9/usr/bin/gcc \