Merge pull request #2277 from swails/feature/cuda-docker

Enable docker for GPU builds

devtools/Jenkinsfile

 pipeline {
-    agent any
+    agent none
 
     stages {
         stage("Build and test") {
             parallel {
                 stage("Build and test CUDA platform") {
-                    agent { label "cuda" }
+                    agent {
+                        docker {
+                            image "swails/openmm-all:latest"
+                            label "cuda && docker"
+                            alwaysPull true
+                        }
+                    }
                     steps {
-                        sh '''#!/bin/bash -lex
-                            git clean -fxd && git checkout .
-                            env
-                            module load cuda conda
-                            export OPENMM_CUDA_COMPILER=`which nvcc`
-                            bash -e devtools/ci/jenkins/install.sh
-                            bash -e devtools/ci/jenkins/test.sh -R 'TestCuda' --parallel 2
-                        '''
+                        sh "git clean -fxd && git checkout ."
+                        withEnv(["OPENMM_CUDA_COMPILER=/usr/local/cuda/bin/nvcc"]) {
+                            sh "devtools/ci/jenkins/install.sh"
+                            sh "devtools/ci/jenkins/test.sh -R 'TestCuda' --parallel 2"
+                        }
                     }
                 }
 
                 stage("Build and test OpenCL platform") {
-                    agent { label "cuda" }
+                    agent {
+                        docker {
+                            image "swails/openmm-all:latest"
+                            label "cuda && docker"
+                            alwaysPull true
+                        }
+                    }
                     steps {
-                        sh '''#!/bin/bash -lex
-                            git clean -fxd && git checkout .
-                            env
-                            module load cuda conda
-                            export OPENMM_CUDA_COMPILER=`which nvcc`
-                            bash -e devtools/ci/jenkins/install.sh
-                            bash -e devtools/ci/jenkins/test.sh -R 'TestOpenCL' --parallel 2
-                        '''
+                        sh "git clean -fxd && git checkout ."
+                        sh "devtools/ci/jenkins/install.sh"
+                        sh "devtools/ci/jenkins/test.sh -R 'TestOpenCL' --parallel 2"
                     }
                 }
 
                 stage("Build/test CPU platforms") {
                     agent {
-                        dockerfile {
-                            dir "devtools/ci/jenkins"
+                        docker {
+                            image "swails/openmm-cpu:latest"
                             label "docker"
+                            alwaysPull true
                         }
                     }
 
                     steps {
-                        sh '''#!/bin/bash -lex
-                        git clean -fxd && git checkout .
-                        bash -e devtools/ci/jenkins/install_and_test_cpu.sh
-                        '''
+                        sh "git clean -fxd && git checkout ."
+                        sh "devtools/ci/jenkins/install_and_test_cpu.sh"
                     }
                 }
-            } // parallel
+            }
         }
     }
 }

devtools/ci/jenkins/Dockerfile

-FROM ubuntu:xenial
-
-ENV PATH="/opt/miniconda/bin:${PATH}"
-
-RUN apt-get update && \
-    apt-get install -y wget git gromacs doxygen gfortran libfftw3-dev gcc g++ bzip2 automake make lsb-core && \
-    wget https://repo.continuum.io/miniconda/Miniconda3-4.5.11-Linux-x86_64.sh -O miniconda.sh && \
-    bash miniconda.sh -b -p "/opt/miniconda" && \
-    rm -f miniconda.sh && \
-    mkdir /.conda &&  chmod -R 777 /.conda &&  chmod -R 777 /opt/miniconda && \
-    conda install -y cmake numpy scipy pytest swig cython

devtools/ci/jenkins/install.sh

+#!/bin/bash -ex
 # This script is executed via the line:
 #   source devtools/ci/jenkins/install.sh
 # in a bash shell with the -lex options turned on
@@ -14,7 +15,7 @@ g++ --version
 if [ ! -z "$OPENMM_CUDA_COMPILER" ]; then
     echo "Using nvcc ($OPENMM_CUDA_COMPILER) version:"
     $OPENMM_CUDA_COMPILER --version
-    CUDA_ARGS="-DCUDA_TOOLKIT_ROOT_DIR=${CUDA_HOME}"
+    CUDA_ARGS="-DCUDA_TOOLKIT_ROOT_DIR=${CUDA_HOME} -DOPENMM_BUILD_CUDA_LIB=true"
 fi
 
 cmake -DCMAKE_INSTALL_PREFIX="`pwd`/install" -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILER=gcc \

devtools/ci/jenkins/install_and_test_cpu.sh

-#!/bin/bash
+#!/bin/bash -ex
 
 EXTRA_CMAKE_ARGS="-DOPENMM_BUILD_CUDA_LIB=false -DOPENMM_BUILD_OPENCL_LIB=false"
 . devtools/ci/jenkins/install.sh

devtools/ci/jenkins/test.sh

-#!/bin/sh
+#!/bin/bash -ex
 
 python devtools/run-ctest.py --job-duration=120 --timeout 300 --in-order $*
\ No newline at end of file