diff --git a/CHANGELOG.txt b/CHANGELOG.txt index 021d4604eca02a6695366038b197ec9a72ae7c36..6ef62cbcb205cf17c31bc43db4b2df091785feef 100644 --- a/CHANGELOG.txt +++ b/CHANGELOG.txt @@ -8,6 +8,7 @@ Changes in Release 2.2.0 own code. You might have to adapt CMake flags when building OpenStructure to variables specified here: https://cmake.org/cmake/help/latest/module/FindPython.html + * Update container base image from ubuntu:18.04 to ubuntu:20.04 * Several minor bug fixes and improvements. Changes in Release 2.1.0 diff --git a/docker/Dockerfile b/docker/Dockerfile index a2a6abeaebb686f13cf0ac63e3a76fc2a3ce3085..b49e2e4e6ab655ea76c13ab7aebfedc277216685 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -1,4 +1,4 @@ -FROM ubuntu:18.04 +FROM ubuntu:20.04 # ARGUMENTS ########### @@ -98,7 +98,7 @@ RUN cd ${SRC_FOLDER} && \ ############# WORKDIR /home ENV OST_ROOT="/usr/local" -ENV PYTHONPATH="/usr/local/lib64/python3.6/site-packages" +ENV PYTHONPATH="/usr/local/lib64/python3.8/site-packages" ENV LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/local/lib64:/usr/local/openmm/lib/" ENV QT_X11_NO_MITSHM=1 ENV OPENSTRUCTURE_VERSION=$OPENSTRUCTURE_VERSION diff --git a/singularity/Singularity b/singularity/Singularity index 935e5c62c9a4d8b8d15974b5c47dc265748f5622..c36ec32d9f843842586c5415375a47a6d4118a21 100644 --- a/singularity/Singularity +++ b/singularity/Singularity @@ -1,5 +1,5 @@ BootStrap: docker -From: registry.scicore.unibas.ch/schwede/openstructure:2.2.0 +From: registry.scicore.unibas.ch/schwede/openstructure:2.2.0-focal %post ############################################################################## # POST @@ -54,7 +54,7 @@ cat > $JUPYTER_PATH/kernels/ost-kernel/kernel.json <<EOF "-m", "ipykernel", "-f", "{connection_file}", "--InteractiveShellApp.exec_PYTHONSTARTUP=False", - "--InteractiveShellApp.exec_files=['/usr/local/lib64/python3.6/site-packages/ost/ost_startup.py']" + "--InteractiveShellApp.exec_files=['/usr/local/lib64/python3.8/site-packages/ost/ost_startup.py']" ], "env": { } @@ -176,7 +176,7 @@ goes to CWD. Thus this sould work as expected out of the box. # NOTEBOOK ENV ############################################################################## export DNG_ROOT=$OST_ROOT -export DNG_INITDIR=${DNG_ROOT}/lib64/python3.6/site-packages/ost +export DNG_INITDIR=${DNG_ROOT}/lib64/python3.8/site-packages/ost %apprun IPython