From a3be890527bd8c32cdd9c02d60d7bf412d9b380e Mon Sep 17 00:00:00 2001
From: "M. Eric Irrgang" <ericirrgang@gmail.com>
Date: Fri, 22 May 2020 18:38:20 +0300
Subject: [PATCH] Enable MPI ensemble testing for gmxapi.

Refs #3469
---
 admin/ci-scripts/build-and-test-py-gmxapi-0.1.sh   | 46 +++++++++++-----------
 .../build-and-test-sample_restraint-2020.sh        | 23 ++++++-----
 admin/gitlab-ci/python-gmxapi.gitlab-ci.yml        |  3 ++
 .../sample_restraint-regression.gitlab-ci.yml      |  3 ++
 4 files changed, 39 insertions(+), 36 deletions(-)

diff --git a/admin/ci-scripts/build-and-test-py-gmxapi-0.1.sh b/admin/ci-scripts/build-and-test-py-gmxapi-0.1.sh
index 1b60bb1c12..7c97ec3fe4 100644
--- a/admin/ci-scripts/build-and-test-py-gmxapi-0.1.sh
+++ b/admin/ci-scripts/build-and-test-py-gmxapi-0.1.sh
@@ -36,30 +36,28 @@ popd
 
 # Run Python unit tests.
 python -m pytest $PWD/python_packaging/src/test --junitxml=$PY_UNIT_TEST_XML
-# TODO: enable MPI tests
-#if [ -x `which mpiexec` ]; then
-#    PYTHONDONTWRITEBYTECODE=1 \
-#    mpiexec --allow-run-as-root \
-#      --mca opal_warn_on_missing_libcuda 0 \
-#      --mca orte_base_help_aggregate 0 \
-#      -n 2 \
-#      `which python` -m pytest \
-#        -p no:cacheprovider \
-#        $PWD/python_packaging/src/test \
-#        --junitxml=$PY_MPI_UNIT_TEST_XML
-#fi
+if [ -x `which mpiexec` ]; then
+    PYTHONDONTWRITEBYTECODE=1 \
+    mpiexec --allow-run-as-root \
+      --mca opal_warn_on_missing_libcuda 0 \
+      --mca orte_base_help_aggregate 0 \
+      -n 2 \
+      `which python` -m pytest \
+        -p no:cacheprovider \
+        $PWD/python_packaging/src/test \
+        --junitxml=$PY_MPI_UNIT_TEST_XML
+fi
 
 # Run Python acceptance tests.
 python -m pytest $PWD/python_packaging/test --junitxml=$PY_ACCEPTANCE_TEST_XML
-# TODO: enable MPI tests
-#if [ -x `which mpiexec` ]; then
-#    PYTHONDONTWRITEBYTECODE=1 \
-#    mpiexec --allow-run-as-root \
-#      --mca opal_warn_on_missing_libcuda 0 \
-#      --mca orte_base_help_aggregate 0 \
-#      -n 2 \
-#      `which python` -m pytest \
-#        -p no:cacheprovider \
-#        $PWD/python_packaging/test \
-#        --junitxml=$PY_MPI_ACCEPTANCE_TEST_XML
-#fi
+if [ -x `which mpiexec` ]; then
+    PYTHONDONTWRITEBYTECODE=1 \
+    mpiexec --allow-run-as-root \
+      --mca opal_warn_on_missing_libcuda 0 \
+      --mca orte_base_help_aggregate 0 \
+      -n 2 \
+      `which python` -m pytest \
+        -p no:cacheprovider \
+        $PWD/python_packaging/test \
+        --junitxml=$PY_MPI_ACCEPTANCE_TEST_XML
+fi
diff --git a/admin/ci-scripts/build-and-test-sample_restraint-2020.sh b/admin/ci-scripts/build-and-test-sample_restraint-2020.sh
index 970a87e37f..41a17769ae 100644
--- a/admin/ci-scripts/build-and-test-sample_restraint-2020.sh
+++ b/admin/ci-scripts/build-and-test-sample_restraint-2020.sh
@@ -40,16 +40,15 @@ pushd python_packaging/sample_restraint
   popd
 
   python -m pytest $PWD/tests --junitxml=$PLUGIN_TEST_XML
-# TODO: enable MPI tests
-#  if [ -x `which mpiexec` ]; then
-#      PYTHONDONTWRITEBYTECODE=1 \
-#      mpiexec --allow-run-as-root \
-#        --mca opal_warn_on_missing_libcuda 0 \
-#        --mca orte_base_help_aggregate 0 \
-#        -n 2 \
-#        `which python` -m pytest \
-#          -p no:cacheprovider \
-#          $PWD/tests \
-#          --junitxml=$PLUGIN_MPI_TEST_XML
-#  fi
+  if [ -x `which mpiexec` ]; then
+      PYTHONDONTWRITEBYTECODE=1 \
+      mpiexec --allow-run-as-root \
+        --mca opal_warn_on_missing_libcuda 0 \
+        --mca orte_base_help_aggregate 0 \
+        -n 2 \
+        `which python` -m pytest \
+          -p no:cacheprovider \
+          $PWD/tests \
+          --junitxml=$PLUGIN_MPI_TEST_XML
+  fi
 popd
diff --git a/admin/gitlab-ci/python-gmxapi.gitlab-ci.yml b/admin/gitlab-ci/python-gmxapi.gitlab-ci.yml
index de63b334dc..e33651144f 100644
--- a/admin/gitlab-ci/python-gmxapi.gitlab-ci.yml
+++ b/admin/gitlab-ci/python-gmxapi.gitlab-ci.yml
@@ -10,6 +10,9 @@
   stage: test
   image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
   variables:
+    KUBERNETES_CPU_LIMIT: 2
+    KUBERNETES_CPU_REQUEST: 2
+    KUBERNETES_MEMORY_LIMIT: 2Gi
     PY_UNIT_TEST_XML: $CI_PROJECT_DIR/py-JUnitTestResults.xml
     PY_MPI_UNIT_TEST_XML: $CI_PROJECT_DIR/py-mpi-JUnitTestResults.xml
     PY_ACCEPTANCE_TEST_XML: $CI_PROJECT_DIR/gmxapi-acceptance-JUnitTestResults.xml
diff --git a/admin/gitlab-ci/sample_restraint-regression.gitlab-ci.yml b/admin/gitlab-ci/sample_restraint-regression.gitlab-ci.yml
index 18606ab524..7fd4fc9b2a 100644
--- a/admin/gitlab-ci/sample_restraint-regression.gitlab-ci.yml
+++ b/admin/gitlab-ci/sample_restraint-regression.gitlab-ci.yml
@@ -8,6 +8,9 @@
   image: gromacs/cmake-3.15.7-llvm-8-intelopencl-openmpi:2020
   stage: test
   variables:
+    KUBERNETES_CPU_LIMIT: 2
+    KUBERNETES_CPU_REQUEST: 2
+    KUBERNETES_MEMORY_LIMIT: 2Gi
     PLUGIN_TEST_XML: $CI_PROJECT_DIR/py-JUnitTestResults.xml
     PLUGIN_MPI_TEST_XML: $CI_PROJECT_DIR/py-mpi-JUnitTestResults.xml
     EXTRA_INSTALLS: "curl libbz2-dev libffi-dev liblzma-dev libncurses5-dev libncursesw5-dev libreadline-dev libsqlite3-dev libssl-dev llvm python-openssl tk-dev zlib1g-dev"
-- 
2.11.4.GIT