Changeset 5169d1b

Timestamp:

Dec 26, 2025, 9:40:14 PM (14 hours ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.1, stable

Parents:

56496c

git-author:

Frederik Heber <frederik.heber@…> (12/19/25 23:31:01)

git-committer:

Frederik Heber <frederik.heber@…> (12/26/25 21:40:14)

Message:

Set version to 1.7.1.

• MoleCuilder library is now 19:1:0.
• Codename "Quality Assurance" (17th letter of the modern Latin alphabet is Q, the 1st is A).
• updates debian/changelog.
• updates Dockerfile and k8s deployment files.

Files:

• configure.ac (modified) (2 diffs)
• debian/changelog (modified) (1 diff)
• docker/Dockerfile (modified) (5 diffs)
• k8s/server-deployment.yaml (modified) (3 diffs)
• k8s/worker-deployment.yaml (modified) (2 diffs)

configure.ac

@@ -3 +3 @@
 
 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 +181 @@
 # 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

debian/changelog

@@ +1 @@
+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 <heber@molecuilder.com>  Wed, 26 Dec 2025 22:09:00 +0100
+
 molecuilder (1.7.0-1) UNRELEASED; urgency=low
 

docker/Dockerfile

@@ -46 +46 @@
 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 +70 @@
 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 +86 @@
 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 +112 @@
                 '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 +154 @@
         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

k8s/server-deployment.yaml

@@ -17 +17 @@
       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 +26 @@
           - 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 +36 @@
           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

k8s/worker-deployment.yaml

@@ -17 +17 @@
       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 +25 @@
           - 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