diff --git a/Dockerfile b/Dockerfile index d9edf0e..6a5589b 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,4 +1,4 @@ -FROM python:3.8 +FROM python:3.9 # Install recent nodejs for bokeh & jsmol-bokeh-extension # See https://github.com/nodesource/distributions/blob/master/README.md#installation-instructions @@ -40,6 +40,10 @@ COPY select_pyrenemofs ./select_pyrenemofs RUN ln -s /app/jmol-14.29.22/jsmol ./detail_pyrenemofs/static/jsmol COPY setup.py ./ RUN pip install -e . +# NOTE This container requires graphviz~=0.13.2 that conflicts with aiida-core +# Just force-install this version and hope nothing breaks... +RUN pip install graphviz~=0.13.2 + COPY serve-app.sh /opt/ # start bokeh server diff --git a/pipeline_pyrenemofs/__init__.py b/pipeline_pyrenemofs/__init__.py index 3ccac26..d1c379a 100644 --- a/pipeline_pyrenemofs/__init__.py +++ b/pipeline_pyrenemofs/__init__.py @@ -28,7 +28,7 @@ def update_config(): profile_name, { "default_user_email": os.getenv("default_user_email"), "storage": { - "backend": "psql_dos", + "backend": "core.psql_dos", "config": { "database_engine": os.getenv("AIIDADB_ENGINE"), "database_hostname": os.getenv("AIIDADB_HOST"), diff --git a/setup.py b/setup.py index 1496867..7477dff 100644 --- a/setup.py +++ b/setup.py @@ -13,16 +13,16 @@ classifiers=["Programming Language :: Python"], version="0.1.0", install_requires=[ - "aiida-core[atomic_tools]~=2.0", + "aiida-core[atomic_tools]~=2.4", "bokeh~=1.4.0", "jsmol-bokeh-extension~=0.2.1", "requests~=2.21.0", "panel~=0.8.1", "param~=1.9.3", - "graphviz~=0.13", - "pandas~=1.0.5", + "pandas~=1.1.0", "pyjanitor~=0.20.2", "jinja2~=3.0.0", "frozendict~=1.2", + "numpy~=1.23.1", ], extras_require={"pre-commit": ["pre-commit==1.17.0", "prospector==1.2.0", "pylint==2.4.0"]})