diff --git a/chempy/util/tests/test_graph.py b/chempy/util/tests/test_graph.py index 6f249cef..86df81c5 100644 --- a/chempy/util/tests/test_graph.py +++ b/chempy/util/tests/test_graph.py @@ -11,7 +11,7 @@ from ..testing import requires, skipif try: - dot_missing = subprocess.call(["dot", "-?"]) != 0 + dot_missing = subprocess.run(["dot", "-?"]).returncode != 0 except OSError: dot_missing = True diff --git a/scripts/environment/Dockerfile b/scripts/environment/Dockerfile index aa55f98e..a0d68fb1 100644 --- a/scripts/environment/Dockerfile +++ b/scripts/environment/Dockerfile @@ -9,11 +9,11 @@ RUN apt-get update && \ python3-dev python3-pip libboost-dev libgsl-dev liblapack-dev libsuitesparse-dev graphviz && \ apt-get clean && rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/* -RUN mkdir /tmp/sundials-5.5.0-build && \ - curl -Ls https://github.com/LLNL/sundials/releases/download/v5.5.0/sundials-5.5.0.tar.gz | tar xz -C /tmp && \ +RUN mkdir /tmp/sundials-5.8.0-build && \ + curl -Ls https://github.com/LLNL/sundials/releases/download/v5.8.0/sundials-5.8.0.tar.gz | tar xz -C /tmp && \ FC=gfortran-10 cmake \ - -S /tmp/sundials-5.5.0 \ - -B /tmp/sundials-5.5.0-build \ + -S /tmp/sundials-5.8.0 \ + -B /tmp/sundials-5.8.0-build \ -DCMAKE_INSTALL_PREFIX=/usr/local \ -DCMAKE_BUILD_TYPE=Release \ -DBUILD_SHARED_LIBS=ON \ @@ -25,15 +25,13 @@ RUN mkdir /tmp/sundials-5.5.0-build && \ -DENABLE_KLU=ON \ -DKLU_INCLUDE_DIR=/usr/include/suitesparse \ -DKLU_LIBRARY_DIR=/usr/lib/x86_64-linux-gnu && \ - cmake --build /tmp/sundials-5.5.0-build && \ - cmake --build /tmp/sundials-5.5.0-build --target install && \ - rm -r /tmp/sundials-5.5.0*/ && \ + cmake --build /tmp/sundials-5.8.0-build && \ + cmake --build /tmp/sundials-5.8.0-build --target install && \ + rm -r /tmp/sundials-5.8.0*/ && \ python3 -m pip install --upgrade-strategy=eager --upgrade pip && \ - python3 -m pip install --upgrade-strategy=eager numpy cython setuptools && \ + python3 -m pip install --upgrade-strategy=eager numpy 'cython>=3.0.10' setuptools && \ rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/* -# http://computation.llnl.gov/projects/sundials/download/sundials-5.5.0.tar.gz - # At this point the system should be able to pip-install the package and all of its dependencies. We'll do so # when running the image using the ``host-jupyter-using-docker.sh`` script. Installed packages are cached. diff --git a/scripts/host-jupyter-using-docker.sh b/scripts/host-jupyter-using-docker.sh index b419f5fa..6543ac80 100755 --- a/scripts/host-jupyter-using-docker.sh +++ b/scripts/host-jupyter-using-docker.sh @@ -51,14 +51,16 @@ else LOCALCMD="jupyter notebook --no-browser --port $PORT --ip=* index.ipynb" PORTFWD="-p ${4:-127.0.0.1}:$PORT:$PORT" fi -MYCMD="groupadd -f --gid \$HOST_GID \$HOST_WHOAMI; \ -useradd --uid \$HOST_UID --gid \$HOST_GID --home /mount \$HOST_WHOAMI; \ -sudo --login -u \$HOST_WHOAMI PYCVODES_NO_LAPACK=1 PYCVODES_NO_KLU=1 python3 -m pip install --user -e .[all]; \ -sudo --login -u \$HOST_WHOAMI /mount/.local/bin/jupyter-nbextension enable --user --py widgetsnbextension; \ -sudo --login -u \$HOST_WHOAMI LD_LIBRARY_PATH=/usr/local/lib MPLBACKEND=Agg /mount/.local/bin/$LOCALCMD" +MYCMD="\ +groupadd -f --gid \$HOST_GID \$HOST_WHOAMI; \ +useradd --uid \$HOST_UID --gid \$HOST_GID --home /mount/.env \$HOST_WHOAMI; \ +sudo -u \$HOST_WHOAMI PYCVODES_NO_LAPACK=1 PYCVODES_NO_KLU=1 python3 -m pip install --cache-dir /mount/.env/pypi-cache --user -e .[all]; \ +sudo -u \$HOST_WHOAMI /mount/.env/.local/bin/jupyter-nbextension enable --user --py widgetsnbextension; \ +sudo -u \$HOST_WHOAMI LD_LIBRARY_PATH=/usr/local/lib MPLBACKEND=Agg PYTHONPATH=/mount /mount/.env/.local/bin/$LOCALCMD" set -x +mkdir -m 777 -p .env $PODMAN run \ --rm \ diff --git a/setup.py b/setup.py index 9793e47b..06dc181d 100755 --- a/setup.py +++ b/setup.py @@ -128,7 +128,7 @@ def _path_under_setup(*args): "sympy>=1.1.1,!=1.2", "quantities>=0.12.1", "pyneqsys>=0.5.5", - "pyodesys>=0.14.1" if sys.version_info[0] >= 3 else "pyodesys<0.12", + "pyodesys>=0.14.3" if sys.version_info[0] >= 3 else "pyodesys<0.12", "pyparsing>=2.0.3", "sym>=0.3.4", "pulp>=1.6.8",