WIP: Docker containers and bash scripts to produce manylinux wheels for different platforms

docker/README

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+First, make sure to place the source code distribution (suffixed with .tar.gz) of the TREXIO Python API in this directory.
+
+TODO: the scripts have to be adapted for an arbitrary version of TREXIO and Python !
+
+Outside Docker image:
+
+# Build containers with hdf5 inside:
+
+# for manylinux2014_x86_64
+sudo docker build -t hdf5_1_12_on_2014_x86_64 . -f Dockerfile_2014_x86_64
+
+# for manylinux_2_24_x86_64
+sudo docker build -t hdf5_1_12_on_2_24_x86_64 . -f Dockerfile_2_24_x86_64
+
+# (create an image using HDF5 containers, see https://github.com/h5py/hdf5-manylinux)
+# -t hdf5_1_12_on_${PLATFORM} builds an image with a custom name (hdf5_1_12_1)
+
+# Run one of the produced containers in the interactive mode
+
+# for manylinux2014_x86_64
+sudo docker run --rm -it -e PLAT=manylinux2014_x86_64 -v `pwd`:/tmp hdf5_1_12_on_2014_x86_64 /bin/bash
+
+# for manylinux_2_24_x86_64
+sudo docker run --rm -it -e PLAT=manylinux_2_24_x86_64 -v `pwd`:/tmp hdf5_1_12_on_2_24_x86_64 /bin/bash
+
+#(PLAT specifies the base platform tag for manilinux)
+#-i (run docker container interactively)
+#-t f8e4232fa208 (run an image using ID if the image is not named)
+#/bin/bash (a binary to run inside a container environment)
+
+In the Docker image:
+
+cd tmp && ./build_manylinux_wheels_py_36_37_38.sh
+# (creates virtual environments, installs things with pip, produces conventional wheels and repairs them with auditwheel)
+
+# auditwheel repair trexio-0.1.0/dist/trexio-0.1.0-cp37-cp37m-linux_x86_64.whl
+# (repairs wheel and produces manylinux one)
+
+After Docker container execution:
+
+# the produced manylinux wheels are in trexio-0.1.0/wheelhouse directory
+
+# ALTERNATIVELY: one can copy the produced manylinux wheel from the container back to the host system
+sudo docker cp $CONTAINER_ID:/tmp/trexio-0.1.0/wheelhouse/MANYLINUX_NAME.whl directory-on-the-user-machine/
+

docker/build_manylinux_wheels_py_36_37_38_39.sh

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+set -x
+set -e 
+
+export H5_LDFLAGS=-L/usr/local/lib
+export H5_CFLAGS=-I/usr/local/include
+
+# install emacs for Debian
+
+#apt-get update
+#apt install software-properties-common -y
+#apt-get install wget -y
+
+#wget -q http://emacs.ganneff.de/apt.key -O- | apt-key add
+
+#add-apt-repository "deb http://emacs.ganneff.de/ stretch main"
+#apt-get update
+#apt-get install emacs-snapshot -y
+#update-alternatives --config emacsclient
+
+# ===============================
+
+# install TREXIO in the container from the GitHub repo clone
+
+#apt-get install git -y
+
+#git clone https://github.com/TREX-CoE/trexio.git
+#cd trexio
+#git checkout swig-python
+
+#./autogen.sh
+#TREXIO_DEVEL=1 ./configure --enable-silent-rules
+#make
+#make check
+
+# ===============================
+
+# alternatively: build wheel directly from developer-provided .tar.gz of TREXIO (generated with `python setup.py sdist`)
+# note: trexio-VERSION.tar.gz has to be in the root directory of the host machine
+
+# unzip and enter the folder with TREXIO Python API
+gzip -cd /tmp/trexio-0.1.0.tar.gz | tar xvf -
+cd trexio-0.1.0
+
+# create and activate a virtual environment based on CPython version 3.6
+/opt/python/cp36-cp36m/bin/python3 -m venv --clear trexio-manylinux-py36
+source trexio-manylinux-py36/bin/activate 
+python3 --version
+
+# upgrade pip, otherwise it complains that manylinux wheel is "...not supported wheel on this platform"
+pip install --upgrade pip 
+# install dependencies needed to build manylinux wheel
+pip install --upgrade setuptools wheel auditwheel numpy
+
+# set an environment variable needed to locate numpy header files
+source tools/set_NUMPY_INCLUDEDIR.sh
+
+# produce conventional (non-manylinux) wheel
+python3 setup.py bdist_wheel
+
+# use auditwheel from PyPA to repair all wheels and make them manylinux-compatible
+auditwheel repair dist/trexio-0.1.0-cp36-cp36m-*.whl
+
+# install the produced manylinux wheel in the virtual environment
+python3 -m pip install wheelhouse/trexio-0.1.0-cp36-cp36m-manylinux*.whl
+
+# run test script
+cd test && python3 test_api.py && cd ..
+
+# cleaning
+rm -rf -- dist/ build/ trexio.egg-info/
+
+# deactivate the current environment
+deactivate
+
+# create and activate a virtual environment based on CPython version 3.7
+/opt/python/cp37-cp37m/bin/python3 -m venv --clear trexio-manylinux-py37
+source trexio-manylinux-py37/bin/activate 
+python3 --version
+
+# upgrade pip, otherwise it complains that manylinux wheel is "...not supported wheel on this platform"
+pip install --upgrade pip 
+# install dependencies needed to build manylinux wheel
+pip install --upgrade setuptools wheel auditwheel numpy
+
+# set an environment variable needed to locate numpy header files
+source tools/set_NUMPY_INCLUDEDIR.sh
+
+# produce conventional (non-manylinux) wheel
+python3 setup.py bdist_wheel
+
+# use auditwheel from PyPA to repair all wheels and make them manylinux-compatible
+auditwheel repair dist/trexio-0.1.0-cp37-cp37m-*.whl
+
+# install the produced manylinux wheel in the virtual environment
+python3 -m pip install wheelhouse/trexio-0.1.0-cp37-cp37m-manylinux*.whl
+
+# run test script
+cd test && python3 test_api.py && cd ..
+
+# cleaning
+rm -rf -- dist/ build/ trexio.egg-info/
+
+# deactivate the current environment
+deactivate
+
+# create and activate a virtual environment based on CPython version 3.8
+# NOTE: starting from CPython 3.8 there is no need to add m in the abi-tag, e.g. use cp38-cp38 instead of cp38-cp38m
+/opt/python/cp38-cp38/bin/python3 -m venv --clear trexio-manylinux-py38
+source trexio-manylinux-py38/bin/activate 
+python3 --version
+
+# upgrade pip, otherwise it complains that manylinux wheel is "...not supported wheel on this platform"
+pip install --upgrade pip 
+# install dependencies needed to build manylinux wheel
+pip3 install --upgrade setuptools wheel auditwheel numpy
+
+# set an environment variable needed to locate numpy header files
+source tools/set_NUMPY_INCLUDEDIR.sh
+
+# produce conventional (non-manylinux) wheel
+python3 setup.py bdist_wheel
+
+# use auditwheel from PyPA to repair all wheels and make them manylinux-compatible
+auditwheel repair dist/trexio-0.1.0-cp38-cp38-*.whl
+
+# install the produced manylinux wheel in the virtual environment
+python3 -m pip install wheelhouse/trexio-0.1.0-cp38-cp38-manylinux*.whl
+
+# run test script
+cd test && python3 test_api.py && cd ..
+
+# cleaning
+rm -rf -- dist/ build/ trexio.egg-info/
+
+# deactivate the current environment
+deactivate
+
+# create and activate a virtual environment based on CPython version 3.8
+/opt/python/cp39-cp39/bin/python3 -m venv --clear trexio-manylinux-py39
+source trexio-manylinux-py39/bin/activate 
+python3 --version
+
+# upgrade pip, otherwise it complains that manylinux wheel is "...not supported wheel on this platform"
+pip install --upgrade pip 
+# install dependencies needed to build manylinux wheel
+pip3 install --upgrade setuptools wheel auditwheel numpy
+
+# produce conventional (non-manylinux) wheel
+python3 setup.py bdist_wheel
+
+# use auditwheel from PyPA to repair all wheels and make them manylinux-compatible
+auditwheel repair dist/trexio-0.1.0-cp39-cp39-*.whl
+
+# install the produced manylinux wheel in the virtual environment
+python3 -m pip install wheelhouse/trexio-0.1.0-cp39-cp39-manylinux*.whl
+
+# run test script
+cd test && python3 test_api.py && cd ..
+
+# cleaning
+rm -rf -- dist/ build/ trexio.egg-info/
+
+# deactivate the current environment
+deactivate
+