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lich-uct / molpher-lib

C++/Python Library for Systematic Chemical Space Exploration
https://lich-uct.github.io/molpher-lib/
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18 stars 7 forks source link

No Windows Build #7

Open kienerj opened 6 years ago

kienerj commented 6 years ago

looks great guys!

Windows build would be well appreciated!

For the time being I suggest to mention this in the docs in the install section (On windows the conda command will say the package is not available which at first is confusing).

martin-sicho commented 6 years ago

Hi @kienerj!

glad you find the library helpful :)

Windows build would indeed be great and I am willing to work on it, but the time is sparse at the moment. But it definitely is on the top of the list at the moment. Thanks for the request!

I at least fixed the documentation issue by updating the README file.

martin-sicho commented 6 years ago

The information about only Linux being supported at the moment is in the install section of the docs, but should probably be made more visible as well.

jaimergp commented 5 years ago

Would you be interested in creating a multi-platform conda-forge recipe for this project? I see that there some dependencies that would need to be built too, but that should be doable. I am happy to help if you want!

martin-sicho commented 5 years ago

Oh definitely. The build process in general could use some improvements. Come see me if you're at the RDKit UGM :) -- Sent from my Android device. Please, excuse my brevity.

On September 25, 2019 11:44:35 AM GMT+02:00, "Jaime Rodríguez-Guerra" notifications@github.com wrote:

Would you be interested in creating a multi-platform conda-forge recipe for this project? I see that there some dependencies that would need to be built too, but that should be doable. I am happy to help if you want!

-- You are receiving this because you modified the open/close state. Reply to this email directly or view it on GitHub: https://github.com/lich-uct/molpher-lib/issues/7#issuecomment-534942498

martin-sicho commented 5 years ago

@jaimergp Hi, it was great meeting you and having a chat in person! It is too bad we did not get to start working on this, but if you are still interested to help I definitely appreciate the input :) I really would like to add a Windows build in the near future and also do CI, coverage, etc... So let me know if you have a vision for this particular case or just some tips and tricks to share. Thanks!

And by the way, the dependencies might not even have to be built along with the library. The CMakeLists.txt has config options to find the dependencies in a conda environment automatically. The current build script actually uses the conda libraries rather than those installed in the project directory so getting and linking the dependencies on Windows should be easy. All you need to do to build the conda package on Linux now is just reduced to this:

git clone git@github.com:lich-uct/molpher-lib.git
cd conda

# this is really ugly and a relict of the past 
# i hope to replace it with just a call to `conda build molpher-lib`
# build.sh/build.bat should really do all the heavy lifting right?)
python build.py
jaimergp commented 5 years ago

You are right! Are you interested in providing a package through conda-forge? In that case, fork https://github.com/conda-forge/staged-recipes and follow the instructions! Let me know if you need help along the way.

Your CMake configuration should help in getting this relatively painlessly :)

martin-sicho commented 5 years ago

Nice. I definitely would be interested in that. I will study that and post an update here on the progress. Thanks!