Fix python_packaging Dockerfiles.

* Don't try to copy a directory that was removed in a recent commit.
* Add CMake option to install needed headers.
* Reduce image size.

diff --git a/python_packaging/docker/ci.dockerfile b/python_packaging/docker/ci.dockerfile
index 42b0d7f0f84ad9cef64ebf0c9e318649db40f3e4..36fe02c7f6a1a819ad7bec9d6e984ec8919bcc85 100644 (file)
--- a/python_packaging/docker/ci.dockerfile
+++ b/python_packaging/docker/ci.dockerfile
@@ -73,7 +73,6 @@ RUN . $VENV/bin/activate && \
 
 ADD --chown=testing:testing src/test /home/testing/gmxapi/test
 ADD scripts /docker_entry_points
-ADD --chown=testing:testing test /home/testing/test
 
 ADD --chown=testing:testing sample_restraint /home/testing/sample_restraint
 

diff --git a/python_packaging/docker/gromacs.dockerfile b/python_packaging/docker/gromacs.dockerfile
index 4a3052e4c5b84c464c843dcbbb2cf078086c9dd1..5832f3e28c337fbcc9a2751d1d7ba23a7d2a62db 100644 (file)
--- a/python_packaging/docker/gromacs.dockerfile
+++ b/python_packaging/docker/gromacs.dockerfile
@@ -12,7 +12,7 @@
 
 ARG MPIFLAVOR=mpich
 ARG REF=latest
-FROM gmxapi/gromacs-dependencies-$MPIFLAVOR:$REF
+FROM gmxapi/gromacs-dependencies-$MPIFLAVOR:$REF as build
 
 ENV SRC_DIR /tmp/gromacs-source
 COPY . $SRC_DIR
@@ -31,10 +31,12 @@ RUN cmake $SRC_DIR \
         -DGMX_BUILD_HELP=OFF \
         -DGMX_USE_RDTSCP=OFF \
         -DGMX_REQUIRE_VALID_TOOLCHAIN=TRUE \
+        -DGMX_INSTALL_LEGACY_API=ON \
         -DCMAKE_BUILD_TYPE=$TYPE
 RUN make -j$DOCKER_CORES
 RUN make -j$DOCKER_CORES tests
 RUN make -j$DOCKER_CORES install
 
-# Default command provided for convenience since it inherits WORKDIR from above.
-CMD make check
+FROM gmxapi/gromacs-dependencies-$MPIFLAVOR:$REF
+
+COPY --from=build /usr/local/gromacs /usr/local/gromacs