conda-forge / nnpops-feedstock

A conda-smithy repository for nnpops.

About nnpops-feedstock

Feedstock license: BSD-3-Clause

Home: https://github.com/openmm/NNPOps

Package license: MIT

Summary: High performance implementations of operations used in Neural Network Potentials

Current build status

Azure

Variant Status linux_64_cuda_compilerNonecuda_compiler_versionNonecxx_compiler_version12numpy1.22python3.10.____cpython linux_64_cuda_compilerNonecuda_compiler_versionNonecxx_compiler_version12numpy1.22python3.8.____cpython linux_64_cuda_compilerNonecuda_compiler_versionNonecxx_compiler_version12numpy1.22python3.9.____cpython linux_64_cuda_compilerNonecuda_compiler_versionNonecxx_compiler_version12numpy1.23python3.11.____cpython linux_64_cuda_compilercuda-nvcccuda_compiler_version12.0cxx_compiler_version11numpy1.22python3.10.____cpython linux_64_cuda_compilercuda-nvcccuda_compiler_version12.0cxx_compiler_version11numpy1.22python3.8.____cpython linux_64_cuda_compilercuda-nvcccuda_compiler_version12.0cxx_compiler_version11numpy1.22python3.9.____cpython linux_64_cuda_compilercuda-nvcccuda_compiler_version12.0cxx_compiler_version11numpy1.23python3.11.____cpython linux_64_cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.10.____cpython linux_64_cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.8.____cpython linux_64_cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.9.____cpython linux_64_cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.23python3.11.____cpython linux_64_cuda_compilernvcccuda_compiler_version11.8cxx_compiler_version11numpy1.22python3.10.____cpython linux_64_cuda_compilernvcccuda_compiler_version11.8cxx_compiler_version11numpy1.22python3.8.____cpython linux_64_cuda_compilernvcccuda_compiler_version11.8cxx_compiler_version11numpy1.22python3.9.____cpython linux_64_cuda_compilernvcccuda_compiler_version11.8cxx_compiler_version11numpy1.23python3.11.____cpython osx_64_numpy1.22python3.10.____cpython osx_64_numpy1.22python3.8.____cpython osx_64_numpy1.22python3.9.____cpython osx_64_numpy1.23python3.11.____cpython osx_arm64_numpy1.22python3.10.____cpython osx_arm64_numpy1.22python3.8.____cpython osx_arm64_numpy1.22python3.9.____cpython osx_arm64_numpy1.23python3.11.____cpython

Current release info

Name	Downloads	Version	Platforms

Installing nnpops

Installing nnpops 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, nnpops can be installed with conda:

conda install nnpops

or with mamba:

mamba install nnpops

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

conda search nnpops --channel conda-forge

or with mamba:

mamba search nnpops --channel conda-forge

Alternatively, mamba repoquery may provide more information:

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

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

# List dependencies of `nnpops`:
mamba repoquery depends nnpops --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.org 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 nnpops-feedstock

If you would like to improve the nnpops 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/nnpops-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

• @RaulPPelaez
• @h-vetinari
• @mikemhenry
• @raimis

nnpops-feedstock's Issues

Rebuild for PyTorch 1.12

Comment:

A bot has rebuilt OpenMM-Torch for PyTorch 1.12 (conda-forge/openmm-torch-feedstock#24). Why the same has not happened with NNPOps?

Ping @mikemhenry @hmaarrfk

Package for CUDA 10.2

Comment:

The building for CUDA 10.2 has been fixed (openmm/NNPOps#56).

When were is a new release, the drop of CUDA 10.2 (#3) can be reverted.

Why cant I update this feedstock for CUDA 12.3?

Comment:

I tried to rerender this feedstock to provide NNPOps with CUDA 12.3, but I just get a "everything is up to date".

However, cuda-version 12.3 is out and nnpops does not have a build for it yet:

conda install -c conda-forge nnpops=*=*cuda* cuda-version==12.3.* python
Channels:
 - conda-forge
Platform: linux-64
Collecting package metadata (repodata.json): done
Solving environment: failed

LibMambaUnsatisfiableError: Encountered problems while solving:
  - package nnpops-0.2-cuda102py37h5a397c2_1 requires cudatoolkit 10.2|10.2.*, but none of the providers can be installed

Could not solve for environment specs
The following packages are incompatible
├─ cuda-version 12.3**  is installable and it requires
│  └─ cudatoolkit 12.3|12.3.* , which can be installed;
└─ nnpops * *cuda* is not installable because there are no viable options
   ├─ nnpops [0.2|0.3] would require
   │  └─ cudatoolkit 10.2|10.2.* , which conflicts with any installable versions previously reported;
   ├─ nnpops [0.2|0.3] would require
   │  └─ cudatoolkit 11.0|11.0.* , which conflicts with any installable versions previously reported;
   ├─ nnpops [0.2|0.3] would require
   │  └─ cudatoolkit 11.1|11.1.* , which conflicts with any installable versions previously reported;
   ├─ nnpops [0.2|0.3|0.4|0.5|0.6] would require
   │  └─ cudatoolkit >=11.2,<12 , which conflicts with any installable versions previously reported;
   ├─ nnpops 0.6 would require
   │  └─ cuda-version 11.2 , which conflicts with any installable versions previously reported;
   ├─ nnpops 0.6 would require
   │  └─ cuda-version 11.8 , which conflicts with any installable versions previously reported;
   └─ nnpops 0.6 would require
      └─ cuda-version 12.0 , which conflicts with any installable versions previously reported.

Might this be cause by these line sin the CUDA migrator?

nnpops-feedstock/.ci_support/migrations/cuda120.yaml

Lines 5 to 8 in 8b28c88

	# Vendor CUDA 12 migrator to use GCC 11.
	# This is needed to workaround a pybind + GCC 12 + nvcc 12 bug
	# xref: https://github.com/pybind/pybind11/issues/4606
	use_local: true

@conda-forge-admin please add user @raimis

Additional comment:

Needed to resolve #16. The bot doesn't allow me to push into its branch.

@conda-forge-admin , please re-render

@conda-forge-admin , please re-render.

Improve Feedstock Tests

Solution to issue cannot be found in the documentation.

• I checked the documentation.

Issue

Re-work the tests to run during the test block in the meta.yaml
conda-forge/staged-recipes#18189 (comment)

Installed packages

na

Environment info

na