Update CMake requirement to 3.16.3

We will require a more modern CMake beginning with the 2022 version, and
have chosen 3.16.3 as the minimum version, as this is what the Ubuntu
20.04 LTS ships by default.

Refs #3708

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 298bf9782435c757666d3eeb0e67d3769fee92b4..27a74208a859d4989dd381687510ba9b0a3d5ade 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -34,7 +34,7 @@
 # To help us fund GROMACS development, we humbly ask that you cite
 # the research papers on the package. Check out http://www.gromacs.org.
 
-cmake_minimum_required(VERSION 3.13)
+cmake_minimum_required(VERSION 3.16.3)
 cmake_policy(SET CMP0074 NEW) # From CMake 3.12
 cmake_policy(SET CMP0068 NEW) # From CMake-3.9
 

diff --git a/admin/containers/scripted_gmx_docker_builds.py b/admin/containers/scripted_gmx_docker_builds.py
index 3ccc7571e89759e6f3e40a1ce570a342053bf5d4..6e174246793024504503d7a70e759b3a49dc91d9 100755 (executable)
--- a/admin/containers/scripted_gmx_docker_builds.py
+++ b/admin/containers/scripted_gmx_docker_builds.py
@@ -405,7 +405,7 @@ def prepare_venv(version: StrictVersion) -> typing.Sequence[str]:
     # WARNING: Please keep this list synchronized with python_packaging/requirements-test.txt
     # TODO: Get requirements.txt from an input argument.
     commands.append(f"""{venv_path}/bin/python -m pip install --upgrade \
-            'cmake>=3.13' \
+            'cmake>=3.16.3' \
             'flake8>=3.7.7' \
             'gcovr>=4.2' \
             'mpi4py>=3.0.3' \

diff --git a/admin/containers/utility.py b/admin/containers/utility.py
index 73645de472f1a37dd97189a3579107b88cdc47f6..c374f88480f065a38483218ec360140542f081d3 100644 (file)
--- a/admin/containers/utility.py
+++ b/admin/containers/utility.py
@@ -86,7 +86,7 @@ parsers for tools.
     Instead, inherit from it with the *parents* argument to :py:class:`argparse.ArgumentParser`
 """
 
-parser.add_argument('--cmake', nargs='*', type=str, default=['3.13.0', '3.15.7', '3.17.2'],
+parser.add_argument('--cmake', nargs='*', type=str, default=['3.16.3', '3.17.2', '3.18.4'], # new minimum required versions
                     help='Selection of CMake version to provide to base image')
 
 compiler_group = parser.add_mutually_exclusive_group()

diff --git a/admin/gitlab-ci/gromacs.gitlab-ci.yml b/admin/gitlab-ci/gromacs.gitlab-ci.yml
index b2e2dd56e78080b982ed3a17201f1904a7a2f635..55b0e1cd17dfc83e5b7da110979b097bf50b1bff 100644 (file)
--- a/admin/gitlab-ci/gromacs.gitlab-ci.yml
+++ b/admin/gitlab-ci/gromacs.gitlab-ci.yml
@@ -3,6 +3,7 @@
 #   OS: Ubuntu oldest supported
 #   Compiler: Clang
 #   Build type: Debug
+#   CMake: oldest supported
 #   GPU: no
 #   SIMD: no
 #   Scope: configure, build, unit tests
@@ -22,7 +23,7 @@ simple-build:
   stage: pre-build
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     KUBERNETES_CPU_LIMIT: 8
     KUBERNETES_CPU_REQUEST: 4
     KUBERNETES_MEMORY_REQUEST: 8Gi

diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-8-cuda-10.0.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-8-cuda-10.0.gitlab-ci.yml
index acedae27df96c6bd903f3872371112b3993a19a0..5c1f0443ed2055cccaef647a160834f2177af67b 100644 (file)
--- a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-8-cuda-10.0.gitlab-ci.yml
+++ b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-8-cuda-10.0.gitlab-ci.yml
@@ -23,7 +23,7 @@ gromacs:clang-8-cuda-10.0:configure:
     - .rules:merge-and-post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.18.4/bin/cmake
     CMAKE_SIMD_OPTIONS: "-DGMX_USE_SIMD_KERNELS=off"
     CMAKE_EXTRA_OPTIONS: "-DGMX_CLANG_CUDA=ON"
     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithDebInfo"
@@ -38,7 +38,7 @@ gromacs:clang-8-cuda-10.0:build:
     - .rules:merge-and-post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.18.4/bin/cmake
   needs:
     - job: gromacs:clang-8-cuda-10.0:configure
 
@@ -48,7 +48,7 @@ gromacs:clang-8-cuda-10.0:test:
     - .rules:post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.18.4/bin/cmake
     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
   tags:
@@ -62,7 +62,7 @@ gromacs:clang-8-cuda-10.0:regressiontest:
     - .rules:post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-cuda-10.0
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.18.4/bin/cmake
     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
     REGRESSIONTEST_PME_RANK_NUMBER: 0

diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-9-mpi.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-9-mpi.gitlab-ci.yml
index 81f3e1f98a608c4c15f3623420c2f92da5ea94e8..574f325579626d320929f00611d8119f4efc2304 100644 (file)
--- a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-9-mpi.gitlab-ci.yml
+++ b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-9-mpi.gitlab-ci.yml
@@ -23,7 +23,7 @@ gromacs:clang-9-mpi:configure:
    - .rules:merge-requests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.17.2/bin/cmake
     COMPILER_MAJOR_VERSION: 9
     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 
@@ -38,7 +38,7 @@ gromacs:clang-9-mpi:build:
     - .rules:merge-requests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.17.2/bin/cmake
   needs:
     - job: gromacs:clang-9-mpi:configure
 
@@ -48,7 +48,7 @@ gromacs:clang-9-mpi:test:
     - .rules:merge-requests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.17.2/bin/cmake
   tags:
     - k8s-scilifelab
   needs:
@@ -60,7 +60,7 @@ gromacs:clang-9:regressiontest:
     - .rules:merge-requests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.17.2/bin/cmake
     REGRESSIONTEST_DOUBLE: "-double"
     REGRESSIONTEST_PARALLEL: "-np"
   tags:

diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-9-release.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-9-release.gitlab-ci.yml
index c6c77685b3cab70aeb851811178dd953ad30088e..f2d59a277b41118847fab943ad6ae6e5b9bdf636 100644 (file)
--- a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-9-release.gitlab-ci.yml
+++ b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-9-release.gitlab-ci.yml
@@ -23,7 +23,7 @@ gromacs:clang-9:release:configure:
     - .rules:nightly-only-for-release
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     COMPILER_MAJOR_VERSION: 9
     RELEASE_BUILD_DIR: release-builds-clang
     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=ON"
@@ -42,7 +42,7 @@ gromacs:clang-9:release:build:
     - .rules:nightly-only-for-release
   stage: release-build
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     BUILD_DIR: release-builds-clang
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
   needs:
@@ -55,7 +55,7 @@ gromacs:clang-9:release:test:
   stage: release-tests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     BUILD_DIR: release-builds-clang
   needs:
     - job: gromacs:clang-9:release:configure
@@ -68,7 +68,7 @@ gromacs:clang-9:release:regressiontest:
   stage: release-tests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     BUILD_DIR: release-builds-clang
     REGRESSIONTEST_DOUBLE: "-double"
     REGRESSIONTEST_PARALLEL: "-np"

diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-ASAN.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-ASAN.gitlab-ci.yml
index 3052a6298f318fb2ac69c032684fa5ddd82b9685..cf3f98e97ad7df8da63c68af79400f07b1f5c5c8 100644 (file)
--- a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-ASAN.gitlab-ci.yml
+++ b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-ASAN.gitlab-ci.yml
@@ -20,7 +20,7 @@ gromacs:clang-ASAN:configure:
     - .rules:merge-requests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.18.4/bin/cmake
     COMPILER_MAJOR_VERSION: 8
     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=ASAN"
 
@@ -33,7 +33,7 @@ gromacs:clang-ASAN:build:
     - .rules:merge-requests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.18.4/bin/cmake
   tags:
     - k8s-scilifelab
   needs:
@@ -46,7 +46,7 @@ gromacs:clang-ASAN:test:
     - .rules:merge-requests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.18.4/bin/cmake
     CTEST_RUN_MODE: "ExperimentalMemCheck"
   tags:
     - k8s-scilifelab
@@ -60,7 +60,7 @@ gromacs:clang-ASAN:regressiontest:
     - .rules:merge-requests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.18.4/bin/cmake
   tags:
     - k8s-scilifelab
   needs:

diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-TSAN.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-TSAN.gitlab-ci.yml
index 64834ff4275fca6291868e36cf3ec5b0c68847ad..e44f168cc38e4e74571a80eee6ce3d2172f66ead 100644 (file)
--- a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-TSAN.gitlab-ci.yml
+++ b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-TSAN.gitlab-ci.yml
@@ -20,7 +20,7 @@ gromacs:clang-TSAN:configure:
     - .rules:merge-and-post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.17.2/bin/cmake
     COMPILER_MAJOR_VERSION: 8
     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=TSAN"
 
@@ -33,7 +33,7 @@ gromacs:clang-TSAN:build:
     - .rules:merge-and-post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.17.2/bin/cmake
   needs:
     - job: gromacs:clang-TSAN:configure
 
@@ -43,7 +43,7 @@ gromacs:clang-TSAN:test:
     - .rules:post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.17.2/bin/cmake
   needs:
     - job: gromacs:clang-TSAN:build
 
@@ -53,7 +53,7 @@ gromacs:clang-TSAN:regressiontest:
     - .rules:post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.17.2/bin/cmake
   tags:
     - k8s-scilifelab
   needs:

diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-UBSAN.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-UBSAN.gitlab-ci.yml
index 8676952beeed2c67ecbe41995202e29825563adf..46dc34c879781b2a35988528cd0854231fdd7e7d 100644 (file)
--- a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-UBSAN.gitlab-ci.yml
+++ b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-UBSAN.gitlab-ci.yml
@@ -20,7 +20,7 @@ gromacs:clang-UBSAN:configure:
     - .rules:merge-and-post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.18.4/bin/cmake
     COMPILER_MAJOR_VERSION: 8
     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=UBSAN"
 
@@ -33,7 +33,7 @@ gromacs:clang-UBSAN:build:
     - .rules:merge-and-post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.18.4/bin/cmake
   tags:
     - k8s-scilifelab
   needs:
@@ -46,7 +46,7 @@ gromacs:clang-UBSAN:test:
     - .rules:post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.18.4/bin/cmake
   tags:
     - k8s-scilifelab
   needs:

diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-static-analyzer.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-static-analyzer.gitlab-ci.yml
index 0d6624c59cc366a42310a61225210ade8a3a3d23..d49f8d3a333e0444b0d1e339b6303d4c2bb0cd64 100644 (file)
--- a/admin/gitlab-ci/gromacs.matrix/gromacs.clang-static-analyzer.gitlab-ci.yml
+++ b/admin/gitlab-ci/gromacs.matrix/gromacs.clang-static-analyzer.gitlab-ci.yml
@@ -19,7 +19,7 @@ gromacs:clang-static-analyzer:configure:
     - .rules:merge-requests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     CMAKE_COMPILER_SCRIPT: "-DCMAKE_CXX_COMPILER=/usr/local/libexec/c++-analyzer -DCMAKE_C_COMPILER=gcc"
     CMAKE_EXTRA_OPTIONS: "-DGMX_CLANG_ANALYZER=ON -DGMX_OPENMP=OFF -DGMX_USE_RDTSCP=OFF -DGMX_FFT_LIBRARY=fftpack -DGMX_DEVELOPER_BUILD=ON"
     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
@@ -33,7 +33,7 @@ gromacs:clang-static-analyzer:build:
     - .rules:merge-requests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-8-tsan
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
   tags:
     - k8s-scilifelab
   needs:

diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10.gitlab-ci.yml
index 0b4f7a7f9b1d7ed2f65a4476003c4be2ffa192c3..64cb95d1b51865f6dc6cdc53f93c9512744b1c73 100644 (file)
--- a/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10.gitlab-ci.yml
+++ b/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-10.gitlab-ci.yml
@@ -23,7 +23,7 @@ gromacs:gcc-10:configure:
     - .rules:merge-and-post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
     CMAKE_EXTRA_OPTIONS: "-DGMX_EXTERNAL_CLFFT=ON"
     COMPILER_MAJOR_VERSION: 10
@@ -37,7 +37,7 @@ gromacs:gcc-10:build:
     - .rules:merge-and-post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
   needs:
     - job: gromacs:gcc-10:configure
 
@@ -47,7 +47,7 @@ gromacs:gcc-10:test:
     - .rules:merge-requests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
     LD_LIBRARY_PATH: "/opt/rocm-3.5.0/opencl/lib"
@@ -62,7 +62,7 @@ gromacs:gcc-10:regressiontest:
     - .rules:post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-gcc-10
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
     REGRESSIONTEST_PME_RANK_NUMBER: 0

diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-7-cuda-10.2.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-7-cuda-10.2.gitlab-ci.yml
index 41ed3989a052ca9bb9aaf0d8d1ebd0e794636d49..e3e5817d02be394e0b59b35566c3baae597542cf 100644 (file)
--- a/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-7-cuda-10.2.gitlab-ci.yml
+++ b/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-7-cuda-10.2.gitlab-ci.yml
@@ -28,7 +28,7 @@ gromacs:gcc-7-cuda-10.2:configure:
     - .rules:merge-and-post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.17.2/bin/cmake
     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
     COMPILER_MAJOR_VERSION: 7
 
@@ -41,7 +41,7 @@ gromacs:gcc-7-cuda-10.2:build:
     - .rules:merge-and-post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.17.2/bin/cmake
   needs:
     - job: gromacs:gcc-7-cuda-10.2:configure
 
@@ -51,7 +51,7 @@ gromacs:gcc-7-cuda-10.2:test:
     - .rules:merge-requests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.17.2/bin/cmake
     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
   tags:
@@ -65,7 +65,7 @@ gromacs:gcc-7-cuda-10.2:test-gpucommupd:
     - .rules:post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.17.2/bin/cmake
     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
     GMX_GPU_DD_COMMS: 1
@@ -82,7 +82,7 @@ gromacs:gcc-7-cuda-10.2:regressiontest:
     - .rules:merge-requests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.17.2/bin/cmake
     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
     REGRESSIONTEST_PME_RANK_NUMBER: 0
@@ -100,7 +100,7 @@ gromacs:gcc-7-cuda-10.2:regressiontest-gpucommupd-tMPI:
     - .rules:post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-7-cuda-10.2
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.17.2/bin/cmake
     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
     REGRESSIONTEST_PME_RANK_NUMBER: 0

diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-8-cuda-11.0-release.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-8-cuda-11.0-release.gitlab-ci.yml
index 0b9458e5636cd4c369dce5c900c27fc49e4dfd82..ca45745dc433fdc2eb016ba4506a687ddaf78fd5 100644 (file)
--- a/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-8-cuda-11.0-release.gitlab-ci.yml
+++ b/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-8-cuda-11.0-release.gitlab-ci.yml
@@ -3,6 +3,7 @@
 #   OS: Ubuntu oldest supported
 #   GPU: CUDA newest supported
 #   HW: NVIDIA GPU
+#   CMake: oldest supported
 #   Scope: configure, build, unit tests
 # Test implementation choices (free to change as needed):
 #   OS: Ubuntu 18.04
@@ -23,7 +24,7 @@ gromacs:gcc-8-cuda-11.0:release:configure:
     - .rules:nightly-only-for-release
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     COMPILER_MAJOR_VERSION: 8
     RELEASE_BUILD_DIR: release-builds-gcc
     CMAKE_BUILD_TYPE_OPTIONS : "-DCMAKE_BUILD_TYPE=RelWithAssert"
@@ -42,7 +43,7 @@ gromacs:gcc-8-cuda-11.0:release:build:
     - .rules:nightly-only-for-release
   stage: release-build
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     BUILD_DIR: release-builds-gcc
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
   needs:
@@ -55,7 +56,7 @@ gromacs:gcc-8-cuda-11.0:release:test:
   stage: release-tests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
     BUILD_DIR: release-builds-gcc

diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-8-cuda-11.0.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-8-cuda-11.0.gitlab-ci.yml
index 59a8e1116076dad394c430c80cd0fe3cbcd6f991..37704f40404df23fe8c93503484b3b59e82c188e 100644 (file)
--- a/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-8-cuda-11.0.gitlab-ci.yml
+++ b/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-8-cuda-11.0.gitlab-ci.yml
@@ -24,7 +24,7 @@ gromacs:gcc-8-cuda-11.0:configureMPI:
     - .rules:merge-and-post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.18.4/bin/cmake
     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
     COMPILER_MAJOR_VERSION: 8
 
@@ -37,7 +37,7 @@ gromacs:gcc-8-cuda-11.0:buildMPI:
     - .rules:merge-and-post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.18.4/bin/cmake
   needs:
     - job: gromacs:gcc-8-cuda-11.0:configureMPI
 
@@ -49,7 +49,7 @@ gromacs:gcc-8-cuda-11.0:regressiontest-gpucommupd-MPI:
     - .rules:post-merge-acceptance
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-8-cuda-11.0
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.18.4/bin/cmake
     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 2
     REGRESSIONTEST_PME_RANK_NUMBER: 0

diff --git a/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-9-release.gitlab-ci.yml b/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-9-release.gitlab-ci.yml
index 4e05b53edece558fd73278cc53044bcbdf60e8fd..d62af3b5969d8d228aae4899483c1567be7dc186 100644 (file)
--- a/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-9-release.gitlab-ci.yml
+++ b/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-9-release.gitlab-ci.yml
@@ -22,7 +22,7 @@ gromacs:gcc-9:release:configure:
     - .rules:nightly-only-for-release
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     COMPILER_MAJOR_VERSION: 9
     RELEASE_BUILD_DIR: release-builds-gcc
     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
@@ -42,7 +42,7 @@ gromacs:gcc-9:release:build:
     - .rules:nightly-only-for-release
   stage: release-build
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     BUILD_DIR: release-builds-gcc
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
   needs:
@@ -55,7 +55,7 @@ gromacs:gcc-9:release:test:
   stage: release-tests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     BUILD_DIR: release-builds-gcc
     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
@@ -73,7 +73,7 @@ gromacs:gcc-9:release:regressiontest:
   stage: release-tests
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-gcc-9
   variables:
-    CMAKE: /usr/local/cmake-3.13.0/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     BUILD_DIR: release-builds-gcc
     KUBERNETES_EXTENDED_RESOURCE_NAME: "amd.com/gpu"
     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1

diff --git a/admin/gitlab-ci/lint.gitlab-ci.yml b/admin/gitlab-ci/lint.gitlab-ci.yml
index e98ae896e09c190b22f4396bafc30a670d623de7..7147b368c000734755ded9bd9dadff398d18f64f 100644 (file)
--- a/admin/gitlab-ci/lint.gitlab-ci.yml
+++ b/admin/gitlab-ci/lint.gitlab-ci.yml
@@ -7,7 +7,7 @@ clang-tidy:configure-push:
     - .rules:basic-push
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     COMPILER_MAJOR_VERSION: 9
     BUILD_DIR: build-clang-tidy
     CMAKE_EXTRA_OPTIONS: -DCLANG_TIDY=clang-tidy-$COMPILER_MAJOR_VERSION -DGMX_CLANG_TIDY=ON -DGMX_COMPILER_WARNINGS=ON -DCMAKE_EXPORT_COMPILE_COMMANDS=ON
@@ -19,7 +19,7 @@ clang-tidy:configure-schedule:
     - .rules:nightly-not-for-release
   image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-18.04-llvm-9
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     COMPILER_MAJOR_VERSION: 9
     BUILD_DIR: build-clang-tidy
     CMAKE_EXTRA_OPTIONS: -DCLANG_TIDY=clang-tidy-$COMPILER_MAJOR_VERSION -DGMX_CLANG_TIDY=ON -DGMX_COMPILER_WARNINGS=ON
@@ -35,7 +35,7 @@ clang-tidy:build:
   needs:
     - job: clang-tidy:configure-schedule
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     BUILD_DIR: build-clang-tidy
 
 clang-tidy:test:
@@ -48,7 +48,7 @@ clang-tidy:test:
   needs:
     - job: clang-tidy:configure-push
   variables:
-    CMAKE: /usr/local/cmake-3.15.7/bin/cmake
+    CMAKE: /usr/local/cmake-3.16.3/bin/cmake
     COMPILER_MAJOR_VERSION: 9
     BUILD_DIR: build-clang-tidy
     EXTRA_INSTALLS: clang-tidy-$COMPILER_MAJOR_VERSION

diff --git a/cmake/FindLmfit.cmake b/cmake/FindLmfit.cmake
index 4f9b3ecee87013040fe45298070b18fbbcfa1ab6..61370821af76e9034076a389ac8419584c18881b 100644 (file)
--- a/cmake/FindLmfit.cmake
+++ b/cmake/FindLmfit.cmake
@@ -1,7 +1,7 @@
 #
 # This file is part of the GROMACS molecular simulation package.
 #
-# Copyright (c) 2016,2018, by the GROMACS development team, led by
+# Copyright (c) 2016,2018,2021, by the GROMACS development team, led by
 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
 # and including many others, as listed in the AUTHORS file in the
 # top-level source directory and at http://www.gromacs.org.
@@ -97,10 +97,8 @@ mark_as_advanced(LMFIT_INCLUDE_DIR LMFIT_LIBRARY)
 # library built in the main project.
 if (LMFIT_FOUND)
     add_library(lmfit INTERFACE IMPORTED)
-    set_target_properties(lmfit PROPERTIES
-        INTERFACE_INCLUDE_DIRECTORIES "${LMFIT_INCLUDE_DIR}"
-        INTERFACE_LINK_LIBRARIES "${LMFIT_LIBRARY}"
-        )
+    target_link_libraries(lmfit INTERFACE "${LMFIT_LIBRARY}")
+    target_include_directories(lmfit SYSTEM BEFORE INTERFACE "${LMFIT_INCLUDE_DIR}")
 endif()
 
 cmake_pop_check_state()

diff --git a/cmake/FindclFFT.cmake b/cmake/FindclFFT.cmake
index a13470d8bf94a2b00a84518a23260214d2f2cbf3..ea66f2b50a806decc771177bf32fa115f2978515 100644 (file)
--- a/cmake/FindclFFT.cmake
+++ b/cmake/FindclFFT.cmake
@@ -1,7 +1,7 @@
 #
 # This file is part of the GROMACS molecular simulation package.
 #
-# Copyright (c) 2018, by the GROMACS development team, led by
+# Copyright (c) 2018,2021, by the GROMACS development team, led by
 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
 # and including many others, as listed in the AUTHORS file in the
 # top-level source directory and at http://www.gromacs.org.
@@ -88,12 +88,7 @@ mark_as_advanced(clFFT_ROOT_DIR clFFT_LIBRARY clFFT_INCLUDE_DIR)
 # that was found was actually built in this project.
 if(clFFT_FOUND)
     add_library(clFFT INTERFACE IMPORTED)
-    # When we depend on cmake 3.11, this work-around (specific to
-    # imported targets) can be done more simply by using the normal
-    # target_include_directories() and target_link_libraries()
-    set_target_properties(clFFT PROPERTIES
-        INTERFACE_INCLUDE_DIRECTORIES "${clFFT_INCLUDE_DIR}"
-        INTERFACE_LINK_LIBRARIES "${clFFT_LIBRARY};${CMAKE_DL_LIBS}"
-        )
+    target_link_libraries(clFFT INTERFACE "${clFFT_LIBRARY}" "${CMAKE_DL_LIBS}")
+    target_include_directories(clFFT SYSTEM BEFORE INTERFACE "${clFFT_INCLUDE_DIR}")
 endif()
 

diff --git a/cmake/gmxPythonDiscovery.cmake b/cmake/gmxPythonDiscovery.cmake
index b778c39beaf14bf9bdf94ef67dd18980cd593f71..c55a7f0575264cd9429d3ef95d5308f2c76fcb8e 100644 (file)
--- a/cmake/gmxPythonDiscovery.cmake
+++ b/cmake/gmxPythonDiscovery.cmake
@@ -1,7 +1,7 @@
 #
 # This file is part of the GROMACS molecular simulation package.
 #
-# Copyright (c) 2020, by the GROMACS development team, led by
+# Copyright (c) 2020,2021, by the GROMACS development team, led by
 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
 # and including many others, as listed in the AUTHORS file in the
 # top-level source directory and at http://www.gromacs.org.
@@ -42,28 +42,17 @@ if(FIND_PACKAGE_MESSAGE_DETAILS_Python3)
     set(Python3_FIND_QUIETLY ON)
     set(PythonInterp_FIND_QUIETLY ON)
 endif()
-if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.15)
-    if (NOT Python3_FIND_STRATEGY)
-        # If the user provides a hint for the Python installation with Python3_ROOT_DIR,
-        # prevent FindPython3 from overriding the choice with a newer Python version
-        # when CMP0094 is set to OLD.
-        set(Python3_FIND_STRATEGY LOCATION)
-    endif ()
-    if(NOT Python3_FIND_VIRTUALENV)
-        # We advocate using Python venvs to manage package availability, so by default
-        # we want to preferentially discover user-space software.
-        set(Python3_FIND_VIRTUALENV FIRST)
-    endif()
-else()
-    if(NOT Python3_FIND_REGISTRY)
-        # We advocate using Python venvs to manage package availability, so by default
-        # we want to preferentially discover user-space software.
-        set(Python3_FIND_REGISTRY LAST)
-    endif()
-    # Make package discovery consistent with Unix behavior and our documented
-    # suggestions for installing dependencies.
-    set(CMAKE_FIND_FRAMEWORK LAST)
+if (NOT Python3_FIND_STRATEGY)
+    # If the user provides a hint for the Python installation with Python3_ROOT_DIR,
+    # prevent FindPython3 from overriding the choice with a newer Python version
+    # when CMP0094 is set to OLD.
+    set(Python3_FIND_STRATEGY LOCATION)
 endif ()
+if(NOT Python3_FIND_VIRTUALENV)
+    # We advocate using Python venvs to manage package availability, so by default
+    # we want to preferentially discover user-space software.
+    set(Python3_FIND_VIRTUALENV FIRST)
+endif()
 if(GMX_PYTHON_PACKAGE)
     find_package(Python3 3.6 COMPONENTS Interpreter Development)
     if (NOT Python3_FOUND OR NOT Python3_Development_FOUND)

diff --git a/python_packaging/requirements-test.txt b/python_packaging/requirements-test.txt
index ef4c6ae0a9f3fd174e4a6c76d64131604018c20e..b40cd610656a1a8e77e6b59671ff518bfbe136dc 100644 (file)
--- a/python_packaging/requirements-test.txt
+++ b/python_packaging/requirements-test.txt
@@ -1,6 +1,6 @@
 # Python package requirements for complete build, installation, and testing of
 # gmxapi functionality.
-cmake>=3.13
+cmake>=3.16.3
 flake8>=3.7.7
 networkx>=2.0
 numpy>=1

diff --git a/python_packaging/sample_restraint/CMakeLists.txt b/python_packaging/sample_restraint/CMakeLists.txt
index fee19bfcd2edfb9c2c8e299446d30f53185bbf2c..352bb16c0a768d1523c5560475ffd8dc36011faf 100644 (file)
--- a/python_packaging/sample_restraint/CMakeLists.txt
+++ b/python_packaging/sample_restraint/CMakeLists.txt
@@ -1,4 +1,4 @@
-cmake_minimum_required(VERSION 3.13.0)
+cmake_minimum_required(VERSION 3.16.3)
 # If you are using this repository as a template, you should probably change the
 # project name and adopt your own versioning scheme.
 project(sample_restraint VERSION 0.0.8)

diff --git a/python_packaging/src/CMakeLists.txt b/python_packaging/src/CMakeLists.txt
index 1e82f3ba95a9ce5fb4ec8354513badec46914f9a..e9da713490cb02650013f72296da0a94a99a29a8 100644 (file)
--- a/python_packaging/src/CMakeLists.txt
+++ b/python_packaging/src/CMakeLists.txt
@@ -1,7 +1,7 @@
 #
 # This file is part of the GROMACS molecular simulation package.
 #
-# Copyright (c) 2019,2020, by the GROMACS development team, led by
+# Copyright (c) 2019,2020,2021, by the GROMACS development team, led by
 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
 # and including many others, as listed in the AUTHORS file in the
 # top-level source directory and at http://www.gromacs.org.
@@ -38,7 +38,7 @@
 # configure and run CMake. CMake could be invoked directly by the user or a
 # parent package, but the Python distribution would not be packaged automatically.
 # Reference https://gitlab.com/gromacs/gromacs/-/issues/2896 for additional discussion.
-cmake_minimum_required(VERSION 3.13.0)
+cmake_minimum_required(VERSION 3.16.3)
 
 # This needs to be set before project() in order to pick up toolchain files
 #list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/../../cmake)

diff --git a/share/template/CMakeLists.txt.template b/share/template/CMakeLists.txt.template
index a7ddcdd67b2faa1abe56cbaf2858568ecba2407c..9299e06272fc45506c6f675647a4683809deec3c 100644 (file)
--- a/share/template/CMakeLists.txt.template
+++ b/share/template/CMakeLists.txt.template
@@ -1,8 +1,8 @@
-cmake_minimum_required(VERSION 3.9.6)
+cmake_minimum_required(VERSION 3.16.3)
 
 project(template CXX)
 
-set(CMAKE_CXX_STANDARD 14)
+set(CMAKE_CXX_STANDARD 17)
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
 set(CMAKE_CXX_EXTENSIONS OFF)