From 6387714c5393390ebafcd3c89f82ef5f99c258a7 Mon Sep 17 00:00:00 2001 From: "M. Eric Irrgang" Date: Sun, 24 Jan 2021 20:01:21 +0300 Subject: [PATCH] Update Dockerfiles for Python subpackages. Some appropriate adjustments were discovered while investigating computing environments for an upcoming workshop. * Bump the base Linux distribution. * Refine the inline documentation. * Adjust the package list and build options. --- python_packaging/docker/gromacs-dependencies.dockerfile | 6 +++--- python_packaging/docker/gromacs.dockerfile | 6 +++++- 2 files changed, 8 insertions(+), 4 deletions(-) diff --git a/python_packaging/docker/gromacs-dependencies.dockerfile b/python_packaging/docker/gromacs-dependencies.dockerfile index 919cf066a2..f7fea772cd 100644 --- a/python_packaging/docker/gromacs-dependencies.dockerfile +++ b/python_packaging/docker/gromacs-dependencies.dockerfile @@ -5,20 +5,20 @@ # This image serves as a base for integration with the gmxapi Python tools and sample code. -FROM ubuntu:bionic +FROM ubuntu:groovy as base # Basic packages RUN apt-get update && \ - apt-get -yq --no-install-suggests --no-install-recommends install software-properties-common && \ + apt-get -yq --no-install-suggests --no-install-recommends install software-properties-common build-essential && \ apt-get -yq --no-install-suggests --no-install-recommends install \ cmake \ git \ libblas-dev \ - libcr-dev \ libfftw3-dev \ liblapack-dev \ libxml2-dev \ make \ + vim \ wget \ zlib1g-dev && \ rm -rf /var/lib/apt/lists/* diff --git a/python_packaging/docker/gromacs.dockerfile b/python_packaging/docker/gromacs.dockerfile index 34482daf22..4a3052e4c5 100644 --- a/python_packaging/docker/gromacs.dockerfile +++ b/python_packaging/docker/gromacs.dockerfile @@ -3,7 +3,10 @@ # Optionally, set `--build-arg DOCKER_CORES=N` for a Docker engine running with access to more than 1 CPU. # REF=`git show -s --pretty=format:"%h"` -# docker build -t gmxapi/gromacs:${REF} --build-arg DOCKER_CORES=4 -f gromacs.dockerfile ../.. +# docker build -t gmxapi/gromacs-${MPIFLAVOR}:${REF} \ +# --build-arg DOCKER_CORES=4 \ +# --build-arg MPIFLAVOR=${MPIFLAVOR} \ +# -f gromacs.dockerfile ../.. # This image serves as a base for integration with the gmxapi Python tools and sample code. @@ -26,6 +29,7 @@ RUN cmake $SRC_DIR \ -DGMXAPI=ON \ -DGMX_THREAD_MPI=ON \ -DGMX_BUILD_HELP=OFF \ + -DGMX_USE_RDTSCP=OFF \ -DGMX_REQUIRE_VALID_TOOLCHAIN=TRUE \ -DCMAKE_BUILD_TYPE=$TYPE RUN make -j$DOCKER_CORES -- 2.22.0