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Update README
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bjodah committed Apr 11, 2024
1 parent d71545d commit 95f22e6
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18 changes: 4 additions & 14 deletions README.rst
Expand Up @@ -3,13 +3,13 @@ ChemPy

.. image:: https://github.com/bjodah/chempy/actions/workflows/lint_python.yml/badge.svg
:target: https://github.com/bjodah/chempy/actions/workflows/lint_python.yml
:alt: Build status
:alt: Github Actions CI status
.. image:: https://hackspett.bjodah.se/api/badges/1/status.svg
:target: https://hackspett.bjodah.se/repos/1
:alt: Woodpecker CI status
.. image:: https://img.shields.io/pypi/v/chempy.svg
:target: https://pypi.python.org/pypi/chempy
:alt: PyPI version
.. image:: https://img.shields.io/badge/python-3.8,3.9-blue.svg
:target: https://www.python.org/
:alt: Python version
.. image:: https://img.shields.io/pypi/l/chempy.svg
:target: https://github.com/bjodah/chempy/blob/master/LICENSE
:alt: License
Expand Down Expand Up @@ -374,16 +374,6 @@ literature with relevance in chemistry. Here is how you use one of these formula
[H2O] = 55.18 M (at 35 °C)
Run notebooks using binder
~~~~~~~~~~~~~~~~~~~~~~~~~~
Using only a web-browser (and an internet connection) it is possible to explore the
notebooks here: (by the courtesy of the people behind mybinder)

.. image:: http://mybinder.org/badge.svg
:target: https://mybinder.org/v2/gh/bjodah/chempy/f5f2546e79e165ba8fb258fc87d83a7fbdcbad64?filepath=index.ipynb
:alt: Binder


Citing
------
If you make use of ChemPy in e.g. academic work you may cite the following peer-reviewed publication:
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55 changes: 0 additions & 55 deletions conda-recipe/meta.yaml

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4 changes: 0 additions & 4 deletions conda-recipe/run_test.sh

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27 changes: 0 additions & 27 deletions environment.yml

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3 changes: 2 additions & 1 deletion scripts/environment/Dockerfile
@@ -1,4 +1,4 @@
FROM debian:bullseye
FROM docker.io/debian:bullseye

MAINTAINER Björn Dahlgren <bjodah@gmail.com>

Expand Down Expand Up @@ -29,6 +29,7 @@ RUN mkdir /tmp/sundials-5.5.0-build && \
cmake --build /tmp/sundials-5.5.0-build --target install && \
rm -r /tmp/sundials-5.5.0*/ && \
python3 -m pip install --upgrade-strategy=eager --upgrade pip && \
python3 -m pip install --upgrade-strategy=eager numpy cython setuptools && \
rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/*


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33 changes: 28 additions & 5 deletions scripts/host-jupyter-using-docker.sh
@@ -1,6 +1,6 @@
#!/bin/bash -ue
#
# This script requires that Docker is installed.
# This script requires that Docker (or podman) is installed.
#
# Arguments: mount-path, port-number, Dockerfile-path
#
Expand All @@ -22,11 +22,27 @@ if [[ "${HOST_USER}" == root ]]; then
>&2 echo "Need another user name than root (pip will fail)"
exit 1
fi

if which podman; then
PODMAN=podman
elif which docker; then
if groups | grep docker; then
PODMAN=docker
else
PODMAN="sudo docker"
fi
else
>&2 echo "Neither podman nor docker found on \$PATH"
exit 1
fi

if [[ "$MOUNT" == .* ]]; then
MOUNT="$(pwd)/$MOUNT"
fi


if [[ "$DOCKERIMAGE" == ./* ]]; then
DOCKERIMAGE=$(sudo docker build $DOCKERIMAGE | tee /dev/tty | tail -1 | cut -d' ' -f3)
DOCKERIMAGE=$($PODMAN build $DOCKERIMAGE | tee /dev/tty | tail -1 | cut -d' ' -f3)
fi
if [[ "$PORT" == "0" ]]; then
LOCALCMD="pytest -sv -ra --pyargs $PKG"
Expand All @@ -40,7 +56,14 @@ useradd --uid \$HOST_UID --gid \$HOST_GID --home /mount \$HOST_WHOAMI; \
sudo --login -u \$HOST_WHOAMI PYCVODES_NO_LAPACK=1 PYCVODES_NO_KLU=1 python3 -m pip install --user -e .[all]; \
sudo --login -u \$HOST_WHOAMI /mount/.local/bin/jupyter-nbextension enable --user --py widgetsnbextension; \
sudo --login -u \$HOST_WHOAMI LD_LIBRARY_PATH=/usr/local/lib MPLBACKEND=Agg /mount/.local/bin/$LOCALCMD"

set -x
sudo docker run --rm --name "${PKG}_nb_${PORT}" $PORTFWD \
-e HOST_WHOAMI=${HOST_USER} -e HOST_UID=$(id -u ${HOST_USER}) -e HOST_GID=$(id -g ${HOST_USER})\
-v $MOUNT:/mount -w /mount -it $DOCKERIMAGE /bin/bash -x -c "$MYCMD"


$PODMAN run \
--rm \
--name "${PKG}_nb_${PORT}" $PORTFWD \
-e HOST_WHOAMI=${HOST_USER} \
-e HOST_UID=$(id -u ${HOST_USER}) \
-e HOST_GID=$(id -g ${HOST_USER}) \
-v $MOUNT:/mount -w /mount -it $DOCKERIMAGE /bin/bash -x -c "$MYCMD"

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