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gnina / libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
https://gnina.github.io/libmolgrid/
Apache License 2.0
141 stars 47 forks source link

Conda forge package #98

Closed hadim closed 2 years ago

hadim commented 2 years ago

FYI I am trying to build a conda forge package for libmolgrid at https://github.com/conda-forge/staged-recipes/pull/20891

I also plan to add one for gnina. Those 2 packages should help a lot of users as they will be built against multiple versions of python, cuda and numpy.

For now, the packages will be dependant on cuda and so not available for OSX.

It would be great to modify the build system to build CPU only version of molgrid and gnina (if it's technically possible).

ping @dkoes

hadim commented 2 years ago

xref with https://github.com/gnina/gnina/issues/168

hadim commented 2 years ago

The molgrid conda package is available at https://github.com/conda-forge/molgrid-feedstock

It's only for Linux at the moment. Any help is welcome to make it OSX and Windows compatible. Then it's easy to maintain the builds on conda forge for a wide range of system, boost, CUDA versions, etc.

I don't think we'll do the same for gnina at the moment.