Index: configure.ac =================================================================== --- configure.ac (revision 56496c1d9fc80e8c22846aede63d0507cd26ccd2) +++ configure.ac (revision 5169d1b50b691c8ffd7d7663732c24226b69dc31) @@ -3,5 +3,5 @@ AC_PREREQ(2.59) -AC_INIT(MoleCuilder, 1.7.0, [bug@molecuilder.de], [molecuilder], [http://www.molecuilder.de/]) +AC_INIT(MoleCuilder, 1.7.1, [bug@molecuilder.de], [molecuilder], [http://www.molecuilder.de/]) AC_CONFIG_AUX_DIR([build-aux]) AC_CONFIG_SRCDIR([src/builder.cpp]) @@ -181,6 +181,6 @@ # refer to the libtool manual, section "Updating library version information": # http://www.gnu.org/software/libtool/manual/html_node/Updating-version-info.html -AC_SUBST([MOLECUILDER_SO_VERSION], [19:0:0]) -AC_SUBST([MOLECUILDER_API_VERSION], [1.7.0]) +AC_SUBST([MOLECUILDER_SO_VERSION], [19:1:0]) +AC_SUBST([MOLECUILDER_API_VERSION], [1.7.1]) dnl this macro is used to get the arguments supplied Index: debian/changelog =================================================================== --- debian/changelog (revision 56496c1d9fc80e8c22846aede63d0507cd26ccd2) +++ debian/changelog (revision 5169d1b50b691c8ffd7d7663732c24226b69dc31) @@ -1,2 +1,17 @@ +molecuilder (1.7.1-1) UNRELEASED; urgency=high + + * fix very slow Qt UI. + * improves Qt UI stability. + * updates copyright header on VersionAction. + * adds molecule context menu, depending on selection. + * tesselated molecules can be selected. + * fixed the hover. + * updates bond table from STO-3G computations + * NOTE: bond table loading required now for several bond-related actions! + * selected set of atoms may be computed as a fragment. + * python: adds getSelectedAtomCount() + + -- Frederik Heber Wed, 26 Dec 2025 22:09:00 +0100 + molecuilder (1.7.0-1) UNRELEASED; urgency=low Index: docker/Dockerfile =================================================================== --- docker/Dockerfile (revision 56496c1d9fc80e8c22846aede63d0507cd26ccd2) +++ docker/Dockerfile (revision 5169d1b50b691c8ffd7d7663732c24226b69dc31) @@ -46,5 +46,5 @@ FROM ubuntu:18.04 as build-molecuilder-stage WORKDIR /home/molecuilder -ENV MOLECUILDER_VERSION 1.7.0 +ENV MOLECUILDER_VERSION 1.7.1 # copy build boost @@ -70,5 +70,5 @@ RUN ln -s /home/molecuilder/_pkgs/boost-1.69/lib/libboost_numpy36-mt-x64.so /home/molecuilder/_pkgs/boost-1.69/lib/libboost_numpy3-mt-x64.so -ENV ARCHIVE molecuilder-1.7.0.tar.bz2 +ENV ARCHIVE molecuilder-1.7.1.tar.bz2 COPY dependencies_ubuntu18_04.txt . RUN apt-get update && apt-get install -y \ @@ -86,5 +86,5 @@ RUN (cp `basename $ARCHIVE` `basename $ARCHIVE | sed -e "s#-#_#" -e "s#\(\.tar\.${suffix}\)#.orig\1#"`) RUN ( tar -jxvf $ARCHIVE && \ - cd molecuilder-1.7.0 && \ + cd molecuilder-1.7.1 && \ mkdir -p build64 && \ cd build64 && \ @@ -112,11 +112,11 @@ 'QT_LDFLAGS=-L/usr/lib/x86_64-linux-gnu -L/usr/lib' \ 'QT_LIBS=-lQtCore -lQtGui -lQtOpenGL -lQt3D' \ - '--prefix=/home/molecuilder/_pkgs/molecuilder-1.7.0') -RUN (cd molecuilder-1.7.0/build64 && \ + '--prefix=/home/molecuilder/_pkgs/molecuilder-1.7.1') +RUN (cd molecuilder-1.7.1/build64 && \ make -j8 && \ make install) -#RUN (cd molecuilder-1.7.0/ && \ +#RUN (cd molecuilder-1.7.1/ && \ # debuild -j6 -ub -uc) -#RUN mv molecuilder-1.7.0/build64/*.deb . && \ +#RUN mv molecuilder-1.7.1/build64/*.deb . && \ # rm -rf molecuilder @@ -154,5 +154,5 @@ rm -f /tmp/libqt4-3d_1.0-tp2_amd64.deb ENV OMPI_MCA_plm_rsh_agent /bin/false -ENV PATH "$PATH:/home/molecuilder/_pkgs/molecuilder-1.7.0" +ENV PATH "$PATH:/home/molecuilder/_pkgs/molecuilder-1.7.1" # install for taking screenshots Index: k8s/server-deployment.yaml =================================================================== --- k8s/server-deployment.yaml (revision 56496c1d9fc80e8c22846aede63d0507cd26ccd2) +++ k8s/server-deployment.yaml (revision 5169d1b50b691c8ffd7d7663732c24226b69dc31) @@ -17,5 +17,5 @@ containers: - name: server - image: registry.dev.svc.cluster.local:5000/molecuilder:1.7.0-qtless + image: registry.dev.svc.cluster.local:5000/molecuilder:1.7.1-qtless imagePullPolicy: Always env: @@ -26,5 +26,5 @@ - name: WORKER_ADDRESS value: "molecuilder-worker:20026" - command: ["/home/molecuilder/_pkgs/molecuilder-1.7.0/bin/molecuilder_server"] + command: ["/home/molecuilder/_pkgs/molecuilder-1.7.1/bin/molecuilder_server"] args: ["--signal", "15", "--workeraddress", "$(WORKER_ADDRESS)", "--controllerport", "$(CONTROLLER_PORT)", "--workerport", "$(SERVER_PORT)", "--verbosity", "4", "--timeout", "60"] ports: @@ -36,5 +36,5 @@ exec: command: - - /home/molecuilder/_pkgs/molecuilder-1.7.0/bin/molecuilder_controller + - /home/molecuilder/_pkgs/molecuilder-1.7.1/bin/molecuilder_controller - --server - localhost:20024 Index: k8s/worker-deployment.yaml =================================================================== --- k8s/worker-deployment.yaml (revision 56496c1d9fc80e8c22846aede63d0507cd26ccd2) +++ k8s/worker-deployment.yaml (revision 5169d1b50b691c8ffd7d7663732c24226b69dc31) @@ -17,5 +17,5 @@ containers: - name: worker - image: registry.dev.svc.cluster.local:5000/molecuilder:1.7.0-qtless + image: registry.dev.svc.cluster.local:5000/molecuilder:1.7.1-qtless env: - name: SERVER_PORT @@ -25,8 +25,8 @@ - name: WORKER_PORT value: "20026" - command: ["/home/molecuilder/_pkgs/molecuilder-1.7.0/bin/molecuilder_poolworker"] + command: ["/home/molecuilder/_pkgs/molecuilder-1.7.1/bin/molecuilder_poolworker"] args: ["--signal", "15", "--listen", "$(WORKER_PORT)", "--server", "$(SERVER_HOST):$(SERVER_PORT)", "--verbosity", "2", "--healthport", "8092"] # command: ["mpirun"] - # args: ["--allow-run-as-root", "-np", "1", "/home/molecuilder/_pkgs/molecuilder-1.7.0/bin/molecuilder_poolworker", "--signal", "15", "--listen", "$(WORKER_PORT)", "--server", "$(SERVER_HOST):$(SERVER_PORT)", "--verbosity", "2", "--healthport", "8092"] + # args: ["--allow-run-as-root", "-np", "1", "/home/molecuilder/_pkgs/molecuilder-1.7.1/bin/molecuilder_poolworker", "--signal", "15", "--listen", "$(WORKER_PORT)", "--server", "$(SERVER_HOST):$(SERVER_PORT)", "--verbosity", "2", "--healthport", "8092"] ports: - containerPort: 20026