conda-forge / schnetpack-feedstock

A conda-smithy repository for schnetpack.

About schnetpack-feedstock

Feedstock license: BSD-3-Clause

Home: https://github.com/atomistic-machine-learning/schnetpack

Package license: MIT

Summary: SchNetPack - Deep Neural Networks for Atomistic Systems

Development: https://github.com/atomistic-machine-learning/schnetpack

Documentation: https://schnetpack.readthedocs.io/

SchNetPack aims to provide accessible atomistic neural networks that can be trained and applied out-of-the-box, while still being extensible to custom atomistic architectures.

Current build status

All platforms:

Current release info

Name	Downloads	Version	Platforms

Installing schnetpack

Installing schnetpack from the conda-forge channel can be achieved by adding conda-forge to your channels with:

conda config --add channels conda-forge
conda config --set channel_priority strict

Once the conda-forge channel has been enabled, schnetpack can be installed with conda:

conda install schnetpack

or with mamba:

mamba install schnetpack

It is possible to list all of the versions of schnetpack available on your platform with conda:

conda search schnetpack --channel conda-forge

or with mamba:

mamba search schnetpack --channel conda-forge

Alternatively, mamba repoquery may provide more information:

# Search all versions available on your platform:
mamba repoquery search schnetpack --channel conda-forge

# List packages depending on `schnetpack`:
mamba repoquery whoneeds schnetpack --channel conda-forge

# List dependencies of `schnetpack`:
mamba repoquery depends schnetpack --channel conda-forge

About conda-forge

conda-forge is a community-led conda channel of installable packages. In order to provide high-quality builds, the process has been automated into the conda-forge GitHub organization. The conda-forge organization contains one repository for each of the installable packages. Such a repository is known as a feedstock.

A feedstock is made up of a conda recipe (the instructions on what and how to build the package) and the necessary configurations for automatic building using freely available continuous integration services. Thanks to the awesome service provided by Azure, GitHub, CircleCI, AppVeyor, Drone, and TravisCI it is possible to build and upload installable packages to the conda-forge Anaconda-Cloud channel for Linux, Windows and OSX respectively.

To manage the continuous integration and simplify feedstock maintenance conda-smithy has been developed. Using the conda-forge.yml within this repository, it is possible to re-render all of this feedstock's supporting files (e.g. the CI configuration files) with conda smithy rerender.

For more information please check the conda-forge documentation.

Terminology

feedstock - the conda recipe (raw material), supporting scripts and CI configuration.

conda-smithy - the tool which helps orchestrate the feedstock. Its primary use is in the construction of the CI .yml files and simplify the management of many feedstocks.

conda-forge - the place where the feedstock and smithy live and work to produce the finished article (built conda distributions)

Updating schnetpack-feedstock

If you would like to improve the schnetpack recipe or build a new package version, please fork this repository and submit a PR. Upon submission, your changes will be run on the appropriate platforms to give the reviewer an opportunity to confirm that the changes result in a successful build. Once merged, the recipe will be re-built and uploaded automatically to the conda-forge channel, whereupon the built conda packages will be available for everybody to install and use from the conda-forge channel. Note that all branches in the conda-forge/schnetpack-feedstock are immediately built and any created packages are uploaded, so PRs should be based on branches in forks and branches in the main repository should only be used to build distinct package versions.

In order to produce a uniquely identifiable distribution:

• If the version of a package is not being increased, please add or increase the build/number.
• If the version of a package is being increased, please remember to return the build/number back to 0.

Feedstock Maintainers

• @jan-janssen
• @ktschuett

schnetpack-feedstock's Issues

Incompatibility with the GPU-enabled PyTorch

• I read the conda-forge documentation and could not find the solution for my problem there.

The package has pytorch-cpu as a dependency, which prevent to install the GPU-enabled PyTorch:

$ conda search -i -c conda-forge schnetpack==0.3
Loading channels: done
schnetpack 0.3 py_0
-------------------
file name   : schnetpack-0.3-py_0.tar.bz2
name        : schnetpack
version     : 0.3
build       : py_0
build number: 0
size        : 108 KB
license     : MIT
subdir      : noarch
url         : https://conda.anaconda.org/conda-forge/noarch/schnetpack-0.3-py_0.tar.bz2
md5         : b0de1aa616d568965a5083a62a4e1b3b
timestamp   : 2019-09-17 12:01:28 UTC
dependencies: 
  - ase >=3.18
  - h5py
  - numpy
  - python >=3.5
  - pytorch-cpu >=1.1.0
  - pyyaml
  - tensorboardx
  - tqdm

It should be changed to just pytorch.

The CPU-only PyTorch could still be installed with:

conda install -c conda-forge schnetpack pytorch=*=cpu*

Details about conda and system ( conda info ):

$ conda info

     active environment : base
    active env location : /shared/raimis/opt/miniconda
            shell level : 1
       user config file : /home/raimis/.condarc
 populated config files : /home/raimis/.condarc
          conda version : 4.10.0
    conda-build version : 3.21.4
         python version : 3.7.9.final.0
       virtual packages : __cuda=11.2=0
                          __linux=3.10.0=0
                          __glibc=2.17=0
                          __unix=0=0
                          __archspec=1=x86_64
       base environment : /shared/raimis/opt/miniconda  (writable)
      conda av data dir : /shared/raimis/opt/miniconda/etc/conda
  conda av metadata url : https://repo.anaconda.com/pkgs/main
           channel URLs : https://repo.anaconda.com/pkgs/main/linux-64
                          https://repo.anaconda.com/pkgs/main/noarch
                          https://repo.anaconda.com/pkgs/r/linux-64
                          https://repo.anaconda.com/pkgs/r/noarch
                          file:///shared/raimis/opt/miniconda/conda-bld/linux-64
                          file:///shared/raimis/opt/miniconda/conda-bld/noarch
          package cache : /shared/raimis/opt/miniconda/pkgs
                          /home/raimis/.conda/pkgs
       envs directories : /shared/raimis/opt/miniconda/envs
                          /home/raimis/.conda/envs
               platform : linux-64
             user-agent : conda/4.10.0 requests/2.25.1 CPython/3.7.9 Linux/3.10.0-1160.21.1.el7.x86_64 centos/7.9.2009 glibc/2.17
                UID:GID : 1006:1006
             netrc file : None
           offline mode : False

Add auto merge

@conda-forge-admin, please add bot automerge