Bump aiidalab/aiidalab-home/aiidalab-widgets-base to use new version (#…

…367)

We did a lot of changes to three core packages, this bump PR make all new features also work for old docker stack.

.github/workflows/release_image.yml

@@ -6,8 +6,7 @@ name: release-image
 on:
     push:
         branches:
-            - master
-            - develop
+            - support/aiida-1.x
         tags:
             - v[0-9]+.[0-9]+.[0-9]+*
 
@@ -37,6 +36,13 @@ jobs:
               with:
                   username: ${{ secrets.DOCKER_USERNAME }}
                   password: ${{ secrets.DOCKER_PASSWORD }}
+            - name: Cache Docker layers
+              uses: actions/cache@v2
+              with:
+                  path: /tmp/.buildx-cache
+                  key: ${{ runner.os }}-buildx-${{ github.sha }}
+                  restore-keys: |
+                      ${{ runner.os }}-buildx-
             - name: Build and push
               id: docker_build
               uses: docker/build-push-action@v2

Dockerfile

@@ -20,7 +20,7 @@ ENV AIIDALAB_DEFAULT_GIT_BRANCH master
 #
 # Please note that multiple entries must be whitespace delimited.
 # Please see `aiidalab install --help` for more information.
-ENV AIIDALAB_DEFAULT_APPS "aiidalab-widgets-base~=1.0"
+ENV AIIDALAB_DEFAULT_APPS "aiidalab-widgets-base~=1.4"
 
 USER root
 WORKDIR /opt/
@@ -84,7 +84,7 @@ RUN /usr/local/bin/jupyter serverextension enable --py --sys-prefix appmode
 # Install some useful packages that are not available on PyPi.
 RUN conda install --yes -c conda-forge \
   openbabel==3.1.1 \
-  rdkit==2021.09.2 \
+  rdkit==2022.03.1 \
   && conda clean --all
 
 # Install AiiDAlab Python packages into user conda environment and populate reentry cache.
@@ -110,7 +110,7 @@ COPY opt/prepare-aiidalab.sh /opt/
 COPY my_init.d/prepare-aiidalab.sh /etc/my_init.d/80_prepare-aiidalab.sh
 
 # Install the aiidalab-home app.
-ARG aiidalab_home_version=v22.01.0
+ARG aiidalab_home_version=v23.03.0
 RUN git clone https://github.com/aiidalab/aiidalab-home && cd aiidalab-home && git checkout $aiidalab_home_version
 RUN chmod 774 aiidalab-home
 

requirements.txt

@@ -1,4 +1,4 @@
-aiidalab==22.7.1
+aiidalab~=23.3
 aiidalab-widgets-base~=1.3
 binaryornot~=0.4
 bokeh~=2.0
@@ -9,3 +9,4 @@ pip~=22.0,<22.1
 pysmiles~=1.0
 pythreejs~=2.1
 widget-periodictable~=3.0
+numpy<1.24