Make binary wheel for pytraj?

[hainm]

so user can easily do pip install pytraj as usual. I stop doing this since it's a bit complicated to build pytraj and I didn't spend much time to figure out.

One (easy?) way to do is to

• download ambertools conda build from conda-forge for each python version
• copy pytraj folder with libcpptraj.{so,dylib} and correct the linking.

[PhiMykah]

Hello @hainm ! I am interested in tackling this. Let me know if there are any resources you think I should have or things I should know while in this process.

[hainm]

Dear @PhiMykah

I've outlined the easy way to do thing above.

Easiest way (different from what other people are doing)

Basically:

• For each python version, download the ambertools conda build here: https://anaconda.org/conda-forge/ambertools/files
• use this simple conda recipe for pytraj to unpack the ambertools build and copy to corresponding folder: https://github.com/Amber-MD/pytraj/tree/master/devtools/conda-recipe/pytraj
• make sure to copy the libcpptraj.{so,dylib} in the ambertools conda build too.

Official way: But it's for conda-build only, not for pip install.

• Create libcpptraj build recipe in conda-forge, use their infra to build libcpptraj and (automatically) push to anaconda repo
• The create pytraj build recipe in conda-forge, using libcpptraj above as dependency.

It's a bit complicated (because I didn't know better way).
But for reference: those are scripts I used many years ago:

• Track down the code in https://github.com/Amber-MD/pytraj/blob/master/devtools/builder/run_docker_build_wheels_linux.sh

[hainm]

@PhiMykah See manylinux docker images to build compatible wheel: https://github.com/pypa/manylinux

[PhiMykah]

@hainm Thank you! I will begin looking into it.

[hainm]

thanks @PhiMykah.

It will be wonderful if you could resolve this issue.