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.

diff --git a/python_packaging/docker/gromacs-dependencies.dockerfile b/python_packaging/docker/gromacs-dependencies.dockerfile
index 919cf066a2e876049e632da30dc8f9581dd02b55..f7fea772cd6bc88e055ef9820ea3dac0693cb52c 100644 (file)
--- 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 34482daf22bc29aed5dbc55723ccbcec679d0fce..4a3052e4c5b84c464c843dcbbb2cf078086c9dd1 100644 (file)
--- 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