Require pybind 2.6 from environment for gmxapi Python package extension module.

[alexxy/gromacs.git] / admin / gitlab-ci / documentation.gitlab-ci.yml

diff --git a/admin/gitlab-ci/documentation.gitlab-ci.yml b/admin/gitlab-ci/documentation.gitlab-ci.yml
index 0e3459d9ef3ebb8866aab60064a4794f7c27f235..cb717d2c0d97b5331a3d4eb6a3e8ff4ec28f6b91 100644 (file)
--- a/admin/gitlab-ci/documentation.gitlab-ci.yml
+++ b/admin/gitlab-ci/documentation.gitlab-ci.yml
@@ -6,7 +6,7 @@
     - .gromacs:base:configure
     - .before_script:default
   # TODO (#3480) this should be organized more like the current documentation.py script
-  image: gromacs/ci-docs-llvm:master
+  image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-llvm-7-docs
   stage: configure-build
   cache: {}
   variables:
@@ -14,12 +14,11 @@
     KUBERNETES_CPU_REQUEST: 1
     KUBERNETES_MEMORY_REQUEST: 2Gi
     CMAKE_COMPILER_SCRIPT: "-DCMAKE_C_COMPILER=clang-7 -DCMAKE_CXX_COMPILER=clang++-7"
-    CMAKE_EXTRA_OPTIONS: ""
     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=OFF"
     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
-    CMAKE_GPU_OPTIONS: "-DGMX_GPU=None"
+    CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=ON"
   script:
     - if [[ ! -z $GROMACS_RELEASE && $GROMACS_RELEASE == "true" ]] ; then
@@ -43,6 +42,13 @@
       mkdir $BUILD_DIR ;
       fi
     - cd $BUILD_DIR
+    # Running CMake with the venv activated should not be strictly necessary,
+    # but helps to find and cache self-consistent Python and Sphinx details
+    # without additional hinting. Once CMakeCache.txt exists, the later stages
+    # should work fine without reactivating the venv.
+    - source /root/venv/py3.7/bin/activate
+    # TODO(#4092) Remove `pip install pybind11` once CI images are updated.
+    - /root/venv/py3.7/bin/pip install pybind11
     - cmake ..
       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
       $CMAKE_COMPILER_SCRIPT
@@ -73,7 +79,7 @@
     - .before_script:default
     - .rules:nightly-only-for-release
   # TODO (#3480) this should be organized more like the current documentation.py script
-  image: gromacs/ci-docs-llvm:master
+  image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-llvm-7-docs
   stage: release-configure
   cache: {}
   variables:
@@ -81,12 +87,11 @@
     KUBERNETES_CPU_REQUEST: 1
     KUBERNETES_MEMORY_REQUEST: 2Gi
     CMAKE_COMPILER_SCRIPT: "-DCMAKE_C_COMPILER=clang-7 -DCMAKE_CXX_COMPILER=clang++-7"
-    CMAKE_EXTRA_OPTIONS: ""
     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
-    CMAKE_GPU_OPTIONS: "-DGMX_GPU=None"
+    CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=ON"
     RELEASE_BUILD_DIR: release-doc-builds
     RELEASE_SOURCE: release-source-from-tarball
@@ -147,6 +152,9 @@
       mkdir $RELEASE_BUILD_DIR ;
       fi
     - cd $RELEASE_BUILD_DIR
+    - source /root/venv/py3.7/bin/activate
+    # TODO(#4092) Remove `pip install pybind11` once CI images are updated.
+    - /root/venv/py3.7/bin/pip install pybind11
     - cmake ../$RELEASE_SOURCE/
       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
       $CMAKE_COMPILER_SCRIPT
@@ -180,13 +188,15 @@ docs:configure:
     - .rules:basic-push
   variables:
     BUILD_DIR: build-docs
-    CMAKE_EXTRA_OPTIONS: -DGMX_BUILD_HELP=on -DGMX_BUILD_MANUAL=on
+    CMAKE_EXTRA_OPTIONS: -DGMX_BUILD_HELP=on -DGMX_BUILD_MANUAL=on -DGMX_USE_SIMD_KERNELS=off
 
 .docs:build:
   # TODO (#3480) this should be organized more like the current documentation.py script
-  image: gromacs/ci-docs-llvm:master
+  image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-llvm-7-docs
   script:
     - cd $BUILD_DIR
+    # TODO(#4092) Remove `pip install pybind11` once CI images are updated.
+    - /root/venv/py3.7/bin/pip install pybind11
     - cmake --build . --target gmx -- -j8
     - cd ..
   artifacts:
@@ -224,7 +234,7 @@ docs:build:
     - .gromacs:base:build
     - .before_script:default
   # TODO (#3480) this should be organized more like the current documentation.py script
-  image: gromacs/ci-docs-llvm:master
+  image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-20.04-llvm-7-docs
   cache: {}
   variables:
     KUBERNETES_CPU_LIMIT: 4
@@ -234,6 +244,8 @@ docs:build:
     - cd $BUILD_DIR
     - cmake --build . --target manual -- -j4 | tee docs/manual/all-output.log
       | grep -i "warning" | grep -v "TeX" | grep -v "Package" || true
+    # TODO(#4092) Remove `pip install pybind11` once CI images are updated.
+    - /root/venv/py3.7/bin/pip install pybind11
     - cmake --build . --target webpage -- -j4
     - grep "WARNING:" docs/manual/all-output.log | tee pythonErrors.log || true
     - grep -i "error" docs/sphinx-*.log | tee sphinxDiagnostics.log || true
@@ -280,7 +292,7 @@ webpage:configure:
     - regressiontests:package
     - prepare-release-version
   variables:
-    CMAKE_EXTRA_OPTIONS: -DGMX_BUILD_HELP=on -DGMX_BUILD_MANUAL=on
+    CMAKE_EXTRA_OPTIONS: -DGMX_BUILD_HELP=on -DGMX_BUILD_MANUAL=on -DGMX_USE_SIMD_KERNELS=off
 
 
 webpage:dependencies: