[ENH]: Multiwheel for Python

[Anselmoo]

I would like to submit a PR for PyPi multi-wheel via https://cibuildwheel.readthedocs.io/en/stable/. However, I have the problem that

  WARN: Could not locate executable mpif90
  WARN: Could not locate executable armflang

cannot be found. In case that's something of interest, let me know.

Here is the forked branch -> Anselmoo#1

[mpmdean]

@Anselmoo it sounds very appealing to get this set up.

Othesr such as @mrakitin may have preferences regarding how to do this packaging, however.

I'm not sure of the problem that you're experiencing. One question is whether calling

make -C src
necessarily finds the correct mpi version.

https://nsls-ii.github.io/edrixs/user/installation.html

[Anselmoo]

@mpmdean thx for feedback

I used an adapted version of your script and I am wondering if I miss something, because make -C src is included.

#!/bin/bash

apt-get install -y \
    gfortran \
    openmpi-bin \
    openmpi-doc \
    libopenmpi-dev \
    libopenblas-dev \
    libarpack2-dev \
    libparpack2-dev

# These packages are installed in the base environment but may be older
# versions. Explicitly upgrade them because they often create
# installation problems if out of date.
python -m pip install --upgrade pip setuptools numpy

# Compile Fortran code
make -C src

# Build Python interface
python setup.py build_ext --inplace
python setup.py build_ext

# Install this package and the packages listed in requirements.txt.
pip install .

# Install extra requirements for running tests and building docs.
pip install -r requirements-dev.txt

# List the depencencies
pip list

[mpmdean]

I'm out of my depth regarding the exact issue of what is going wrong. The full dockerfile(s) is specified quite extensively in terms of versions and consistently compiling everything with the same comiler.
https://github.com/NSLS-II/edrixs/blob/master/docker/Dockerfile_base
https://github.com/NSLS-II/edrixs/blob/master/docker/Dockerfile

[Anselmoo]

I'm out of my depth regarding the exact issue of what is going wrong. The full dockerfile(s) is specified quite extensively in terms of versions and consistently compiling everything with the same comiler.
https://github.com/NSLS-II/edrixs/blob/master/docker/Dockerfile_base
https://github.com/NSLS-II/edrixs/blob/master/docker/Dockerfile

@mpmdean thx I will take a closer look! Sorry, that was actually misslearding because I refer to sh-script, but maybe it's the key