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A conda-smithy repository for openmm-torch.

License: BSD 3-Clause "New" or "Revised" License

Shell 100.00%

openmm-torch-feedstock's Introduction

About openmm-torch-feedstock

Feedstock license: BSD-3-Clause

Home: https://github.com/openmm/openmm-torch

Package license: MIT

Summary: OpenMM plugin to define forces with neural networks

Development: https://github.com/openmm/openmm-torch

Documentation: https://github.com/openmm/openmm-torch

This is a plugin for OpenMM that allows neural networks to be used for defining forces. It is implemented with PyTorch. To use it, you create a PyTorch model that takes particle positions as input and produces energy as output. This plugin uses the model to apply forces to particles during a simulation.

Current build status

Azure

Variant	Status
linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10python3.10.____cpython
linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10python3.11.____cpython
linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10python3.12.____cpython
linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10python3.8.____cpython
linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10python3.9.____cpython
linux_64_c_compiler_version11cuda_compilernvcccuda_compiler_version11.8cxx_compiler_version11python3.10.____cpython
linux_64_c_compiler_version11cuda_compilernvcccuda_compiler_version11.8cxx_compiler_version11python3.11.____cpython
linux_64_c_compiler_version11cuda_compilernvcccuda_compiler_version11.8cxx_compiler_version11python3.12.____cpython
linux_64_c_compiler_version11cuda_compilernvcccuda_compiler_version11.8cxx_compiler_version11python3.8.____cpython
linux_64_c_compiler_version11cuda_compilernvcccuda_compiler_version11.8cxx_compiler_version11python3.9.____cpython
linux_64_c_compiler_version12cuda_compilerNonecuda_compiler_versionNonecxx_compiler_version12python3.10.____cpython
linux_64_c_compiler_version12cuda_compilerNonecuda_compiler_versionNonecxx_compiler_version12python3.11.____cpython
linux_64_c_compiler_version12cuda_compilerNonecuda_compiler_versionNonecxx_compiler_version12python3.12.____cpython
linux_64_c_compiler_version12cuda_compilerNonecuda_compiler_versionNonecxx_compiler_version12python3.8.____cpython
linux_64_c_compiler_version12cuda_compilerNonecuda_compiler_versionNonecxx_compiler_version12python3.9.____cpython
linux_64_c_compiler_version12cuda_compilercuda-nvcccuda_compiler_version12.0cxx_compiler_version12python3.10.____cpython
linux_64_c_compiler_version12cuda_compilercuda-nvcccuda_compiler_version12.0cxx_compiler_version12python3.11.____cpython
linux_64_c_compiler_version12cuda_compilercuda-nvcccuda_compiler_version12.0cxx_compiler_version12python3.12.____cpython
linux_64_c_compiler_version12cuda_compilercuda-nvcccuda_compiler_version12.0cxx_compiler_version12python3.8.____cpython
linux_64_c_compiler_version12cuda_compilercuda-nvcccuda_compiler_version12.0cxx_compiler_version12python3.9.____cpython
linux_aarch64_c_compiler_version12cuda_compilerNonecuda_compiler_versionNonecxx_compiler_version12python3.10.____cpython
linux_aarch64_c_compiler_version12cuda_compilerNonecuda_compiler_versionNonecxx_compiler_version12python3.11.____cpython
linux_aarch64_c_compiler_version12cuda_compilerNonecuda_compiler_versionNonecxx_compiler_version12python3.12.____cpython
linux_aarch64_c_compiler_version12cuda_compilerNonecuda_compiler_versionNonecxx_compiler_version12python3.8.____cpython
linux_aarch64_c_compiler_version12cuda_compilerNonecuda_compiler_versionNonecxx_compiler_version12python3.9.____cpython
osx_64_python3.10.____cpython
osx_64_python3.11.____cpython
osx_64_python3.12.____cpython
osx_64_python3.8.____cpython
osx_64_python3.9.____cpython
osx_arm64_python3.10.____cpython
osx_arm64_python3.11.____cpython
osx_arm64_python3.12.____cpython
osx_arm64_python3.8.____cpython
osx_arm64_python3.9.____cpython

Current release info

Name	Downloads	Version	Platforms

Installing openmm-torch

Installing openmm-torch 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, openmm-torch can be installed with conda:

conda install openmm-torch

or with mamba:

mamba install openmm-torch

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

conda search openmm-torch --channel conda-forge

or with mamba:

mamba search openmm-torch --channel conda-forge

Alternatively, mamba repoquery may provide more information:

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

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

# List dependencies of `openmm-torch`:
mamba repoquery depends openmm-torch --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 openmm-torch-feedstock

If you would like to improve the openmm-torch 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/openmm-torch-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

openmm-torch-feedstock's People

Contributors

Stargazers

Watchers

Forkers

regro-cf-autotick-bot jaimergp peastman hmaarrfk raimis conda-forge-linter mikemhenry bkpoon h-vetinari raulppelaez

openmm-torch-feedstock's Issues

Packages for Python 3.10

Comment:

OpenMM has packages for Python 3.10 (https://anaconda.org/conda-forge/openmm/files?version=7.7.0), OpenMM-Torch should have them too.

How to enable automatic rebuild for PyTorch?

Comment:

TorchANI (conda-forge/torchani-feedstock#10) and NNPOps (conda-forge/nnpops-feedstock#3) have recieved the automated PR to rebuild for the latest PyTorch.

OpenMM-Torch should get them too as it depends on PyTorch and should be interoperable with the aformention packages.

Incompatible PyTorch can be installed

Solution to issue cannot be found in the documentation.

I checked the documentation.

Issue

The latest OpenMM-Torch packages are built for PyTorch 1.11, so they won't work with PyTorch 1.10.

My expectation is that if I try to install the latest package with PyTorch 1.10, conda should give an error:

conda create -n tmp -c conda-forge openmm-torch=0.7=*_1 pytorch=1.10

However, conda is happy to install these two incompatible packages together:

Collecting package metadata (current_repodata.json): done
Solving environment: done


==> WARNING: A newer version of conda exists. <==
  current version: 4.12.0
  latest version: 4.13.0

Please update conda by running

    $ conda update -n base conda



## Package Plan ##

  environment location: /shared2/raimis/opt/miniconda/envs/tmp

  added / updated specs:
    - openmm-torch==0.7[build=*_1]
    - pytorch=1.10


The following packages will be downloaded:

    package                    |            build
    ---------------------------|-----------------
    libblas-3.9.0              |   15_linux64_mkl          13 KB  conda-forge
    libcblas-3.9.0             |   15_linux64_mkl          12 KB  conda-forge
    liblapack-3.9.0            |   15_linux64_mkl          12 KB  conda-forge
    mkl-2022.1.0               |     h84fe81f_915       199.6 MB  conda-forge
    openmm-torch-0.7           |cuda112py39h99bd56b_1         150 KB  conda-forge
    python-3.9.13              |h2660328_0_cpython        26.7 MB  conda-forge
    ------------------------------------------------------------
                                           Total:       226.5 MB

The following NEW packages will be INSTALLED:

  _libgcc_mutex      conda-forge/linux-64::_libgcc_mutex-0.1-conda_forge
  _openmp_mutex      conda-forge/linux-64::_openmp_mutex-4.5-2_kmp_llvm
  bzip2              conda-forge/linux-64::bzip2-1.0.8-h7f98852_4
  ca-certificates    conda-forge/linux-64::ca-certificates-2022.5.18.1-ha878542_0
  cffi               conda-forge/linux-64::cffi-1.15.0-py39h4bc2ebd_0
  cudatoolkit        conda-forge/linux-64::cudatoolkit-11.7.0-hd8887f6_10
  cudnn              conda-forge/linux-64::cudnn-8.2.1.32-h86fa8c9_0
  fftw               conda-forge/linux-64::fftw-3.3.10-nompi_h77c792f_102
  future             conda-forge/linux-64::future-0.18.2-py39hf3d152e_5
  ld_impl_linux-64   conda-forge/linux-64::ld_impl_linux-64-2.36.1-hea4e1c9_2
  libblas            conda-forge/linux-64::libblas-3.9.0-15_linux64_mkl
  libcblas           conda-forge/linux-64::libcblas-3.9.0-15_linux64_mkl
  libffi             conda-forge/linux-64::libffi-3.4.2-h7f98852_5
  libgcc-ng          conda-forge/linux-64::libgcc-ng-12.1.0-h8d9b700_16
  libgfortran-ng     conda-forge/linux-64::libgfortran-ng-12.1.0-h69a702a_16
  libgfortran5       conda-forge/linux-64::libgfortran5-12.1.0-hdcd56e2_16
  liblapack          conda-forge/linux-64::liblapack-3.9.0-15_linux64_mkl
  libnsl             conda-forge/linux-64::libnsl-2.0.0-h7f98852_0
  libprotobuf        conda-forge/linux-64::libprotobuf-3.19.4-h780b84a_0
  libstdcxx-ng       conda-forge/linux-64::libstdcxx-ng-12.1.0-ha89aaad_16
  libuuid            conda-forge/linux-64::libuuid-2.32.1-h7f98852_1000
  libzlib            conda-forge/linux-64::libzlib-1.2.12-h166bdaf_0
  llvm-openmp        conda-forge/linux-64::llvm-openmp-14.0.4-he0ac6c6_0
  magma              conda-forge/linux-64::magma-2.5.4-h6103c52_2
  mkl                conda-forge/linux-64::mkl-2022.1.0-h84fe81f_915
  nccl               conda-forge/linux-64::nccl-2.12.12.1-h0800d71_0
  ncurses            conda-forge/linux-64::ncurses-6.3-h27087fc_1
  ninja              conda-forge/linux-64::ninja-1.11.0-h924138e_0
  numpy              conda-forge/linux-64::numpy-1.22.4-py39hc58783e_0
  ocl-icd            conda-forge/linux-64::ocl-icd-2.3.1-h7f98852_0
  ocl-icd-system     conda-forge/linux-64::ocl-icd-system-1.0.0-1
  openmm             conda-forge/linux-64::openmm-7.7.0-py39h15fbce5_1
  openmm-torch       conda-forge/linux-64::openmm-torch-0.7-cuda112py39h99bd56b_1
  openssl            conda-forge/linux-64::openssl-3.0.3-h166bdaf_0
  pip                conda-forge/noarch::pip-22.1.2-pyhd8ed1ab_0
  pycparser          conda-forge/noarch::pycparser-2.21-pyhd8ed1ab_0
  python             conda-forge/linux-64::python-3.9.13-h2660328_0_cpython
  python_abi         conda-forge/linux-64::python_abi-3.9-2_cp39
  pytorch            conda-forge/linux-64::pytorch-1.10.2-cuda112py39h4de5995_1
  readline           conda-forge/linux-64::readline-8.1-h46c0cb4_0
  setuptools         conda-forge/linux-64::setuptools-59.5.0-py39hf3d152e_0
  sleef              conda-forge/linux-64::sleef-3.5.1-h9b69904_2
  sqlite             conda-forge/linux-64::sqlite-3.38.5-h4ff8645_0
  tbb                conda-forge/linux-64::tbb-2021.5.0-h924138e_1
  tk                 conda-forge/linux-64::tk-8.6.12-h27826a3_0
  typing_extensions  conda-forge/noarch::typing_extensions-4.2.0-pyha770c72_1
  tzdata             conda-forge/noarch::tzdata-2022a-h191b570_0
  wheel              conda-forge/noarch::wheel-0.37.1-pyhd8ed1ab_0
  xz                 conda-forge/linux-64::xz-5.2.5-h516909a_1
  zlib               conda-forge/linux-64::zlib-1.2.12-h166bdaf_0


Proceed ([y]/n)?

Installed packages

# packages in environment at /shared2/raimis/opt/miniconda:
#
# Name                    Version                   Build  Channel
_libgcc_mutex             0.1                 conda_forge    conda-forge
_openmp_mutex             4.5                       2_gnu    conda-forge
anaconda-client           1.8.0              pyhd8ed1ab_0    conda-forge
astunparse                1.6.3              pyhd8ed1ab_0    conda-forge
attrs                     21.4.0             pyhd8ed1ab_0    conda-forge
beautifulsoup4            4.11.1             pyha770c72_0    conda-forge
blosc                     1.21.1               h83bc5f7_3    conda-forge
brotlipy                  0.7.0           py310h5764c6d_1004    conda-forge
bzip2                     1.0.8                h7f98852_4    conda-forge
c-ares                    1.18.1               h7f98852_0    conda-forge
ca-certificates           2022.5.18.1          ha878542_0    conda-forge
certifi                   2022.5.18.1     py310hff52083_0    conda-forge
cffi                      1.15.0          py310h0fdd8cc_0    conda-forge
chardet                   4.0.0           py310hff52083_3    conda-forge
charset-normalizer        2.0.12             pyhd8ed1ab_0    conda-forge
click                     8.1.3           py310hff52083_0    conda-forge
clyent                    1.2.2                      py_1    conda-forge
colorama                  0.4.4              pyh9f0ad1d_0    conda-forge
conda                     4.12.0          py310hff52083_0    conda-forge
conda-build               3.21.9          py310hff52083_0    conda-forge
conda-pack                0.7.0              pyh6c4a22f_0    conda-forge
conda-package-handling    1.8.1           py310h5764c6d_1    conda-forge
conda-verify              3.1.1           py310hff52083_1004    conda-forge
cryptography              37.0.2          py310h597c629_0    conda-forge
curl                      7.83.1               h7bff187_0    conda-forge
docutils                  0.18.1                   pypi_0    pypi
expat                     2.4.8                h27087fc_0    conda-forge
filelock                  3.7.1              pyhd8ed1ab_0    conda-forge
future                    0.18.2          py310hff52083_5    conda-forge
gettext                   0.19.8.1          h73d1719_1008    conda-forge
git                       2.35.3          pl5321h36853c3_0    conda-forge
glob2                     0.7                        py_0    conda-forge
icu                       70.1                 h27087fc_0    conda-forge
idna                      3.3                pyhd8ed1ab_0    conda-forge
importlib-metadata        4.11.4          py310hff52083_0    conda-forge
importlib_resources       5.7.1              pyhd8ed1ab_1    conda-forge
ipython_genutils          0.2.0                      py_1    conda-forge
jinja2                    3.1.2              pyhd8ed1ab_1    conda-forge
jpeg                      9e                   h166bdaf_1    conda-forge
jsonschema                4.6.0              pyhd8ed1ab_0    conda-forge
jupyter_core              4.10.0          py310hff52083_0    conda-forge
keyutils                  1.6.1                h166bdaf_0    conda-forge
krb5                      1.19.3               h3790be6_0    conda-forge
ld_impl_linux-64          2.36.1               hea4e1c9_2    conda-forge
libarchive                3.5.2                hb890918_2    conda-forge
libcurl                   7.83.1               h7bff187_0    conda-forge
libedit                   3.1.20191231         he28a2e2_2    conda-forge
libev                     4.33                 h516909a_1    conda-forge
libffi                    3.4.2                h7f98852_5    conda-forge
libgcc-ng                 12.1.0              h8d9b700_16    conda-forge
libgomp                   12.1.0              h8d9b700_16    conda-forge
libiconv                  1.16                 h516909a_0    conda-forge
liblief                   0.11.5               h9c3ff4c_1    conda-forge
libllvm11                 11.1.0               hf817b99_3    conda-forge
libmamba                  0.24.0               hd8a31e3_1    conda-forge
libmambapy                0.24.0          py310hab0e683_1    conda-forge
libnghttp2                1.47.0               h727a467_0    conda-forge
libnsl                    2.0.0                h7f98852_0    conda-forge
libsolv                   0.7.22               h6239696_0    conda-forge
libssh2                   1.10.0               ha56f1ee_2    conda-forge
libstdcxx-ng              12.1.0              ha89aaad_16    conda-forge
libuuid                   2.32.1            h7f98852_1000    conda-forge
libuv                     1.43.0               h7f98852_0    conda-forge
libxml2                   2.9.14               h22db469_0    conda-forge
libzip                    1.8.0                h4de3113_1    conda-forge
libzlib                   1.2.12               h166bdaf_0    conda-forge
llvmlite                  0.38.1          py310h58363a5_0    conda-forge
lz4-c                     1.9.3                h9c3ff4c_1    conda-forge
lzo                       2.10              h516909a_1000    conda-forge
mamba                     0.24.0          py310hf87f941_1    conda-forge
markupsafe                2.1.1           py310h5764c6d_1    conda-forge
mock                      4.0.3           py310hff52083_3    conda-forge
nbformat                  5.4.0              pyhd8ed1ab_0    conda-forge
ncurses                   6.3                  h27087fc_1    conda-forge
openssl                   1.1.1o               h166bdaf_0    conda-forge
patchelf                  0.14.5               h58526e2_0    conda-forge
pcre2                     10.37                h032f7d1_0    conda-forge
perl                      5.32.1          2_h7f98852_perl5    conda-forge
pip                       22.1.2             pyhd8ed1ab_0    conda-forge
pkginfo                   1.8.2              pyhd8ed1ab_0    conda-forge
psutil                    5.9.1           py310h5764c6d_0    conda-forge
py-lief                   0.11.5          py310h122e73d_1    conda-forge
pybind11-abi              4                    hd8ed1ab_3    conda-forge
pycosat                   0.6.3           py310h5764c6d_1010    conda-forge
pycparser                 2.21               pyhd8ed1ab_0    conda-forge
pyopenssl                 22.0.0             pyhd8ed1ab_0    conda-forge
pyparsing                 3.0.9              pyhd8ed1ab_0    conda-forge
pyrsistent                0.18.1          py310h5764c6d_1    conda-forge
pysocks                   1.7.1           py310hff52083_5    conda-forge
python                    3.10.4          h9a8a25e_0_cpython    conda-forge
python-dateutil           2.8.2              pyhd8ed1ab_0    conda-forge
python-fastjsonschema     2.15.3             pyhd8ed1ab_0    conda-forge
python-libarchive-c       4.0             py310hff52083_1    conda-forge
python_abi                3.10                    2_cp310    conda-forge
pytz                      2022.1             pyhd8ed1ab_0    conda-forge
pyyaml                    6.0             py310h5764c6d_4    conda-forge
readline                  8.1                  h46c0cb4_0    conda-forge
reproc                    14.2.3               h7f98852_0    conda-forge
reproc-cpp                14.2.3               h9c3ff4c_0    conda-forge
requests                  2.27.1             pyhd8ed1ab_0    conda-forge
ripgrep                   13.0.0               h2f28480_2    conda-forge
ruamel_yaml               0.15.80         py310h5764c6d_1007    conda-forge
setuptools                62.3.3          py310hff52083_0    conda-forge
six                       1.16.0             pyh6c4a22f_0    conda-forge
snappy                    1.1.9                hbd366e4_1    conda-forge
soupsieve                 2.3.1              pyhd8ed1ab_0    conda-forge
sqlite                    3.38.5               h4ff8645_0    conda-forge
tk                        8.6.12               h27826a3_0    conda-forge
tqdm                      4.64.0             pyhd8ed1ab_0    conda-forge
traitlets                 5.2.2.post1        pyhd8ed1ab_0    conda-forge
tzdata                    2022a                h191b570_0    conda-forge
urllib3                   1.26.9             pyhd8ed1ab_0    conda-forge
wheel                     0.37.1             pyhd8ed1ab_0    conda-forge
xz                        5.2.5                h516909a_1    conda-forge
yaml                      0.2.5                h7f98852_2    conda-forge
yaml-cpp                  0.7.0                h27087fc_1    conda-forge
zipp                      3.8.0              pyhd8ed1ab_0    conda-forge
zlib                      1.2.12               h166bdaf_0    conda-forge
zstd                      1.5.2                h8a70e8d_1    conda-forge

Environment info

active environment : base
    active env location : /shared2/raimis/opt/miniconda
            shell level : 1
       user config file : /home/raimis/.condarc
 populated config files : /home/raimis/.condarc
          conda version : 4.12.0
    conda-build version : 3.21.9
         python version : 3.10.4.final.0
       virtual packages : __cuda=11.6=0
                          __linux=3.10.0=0
                          __glibc=2.17=0
                          __unix=0=0
                          __archspec=1=x86_64
       base environment : /shared2/raimis/opt/miniconda  (writable)
      conda av data dir : /shared2/raimis/opt/miniconda/etc/conda
  conda av metadata url : None
           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
          package cache : /shared2/raimis/opt/miniconda/pkgs
                          /home/raimis/.conda/pkgs
       envs directories : /shared2/raimis/opt/miniconda/envs
                          /home/raimis/.conda/envs
               platform : linux-64
             user-agent : conda/4.12.0 requests/2.27.1 CPython/3.10.4 Linux/3.10.0-1160.66.1.el7.x86_64 centos/7.9.2009 glibc/2.17
                UID:GID : 1006:1006
             netrc file : None
           offline mode : False

CUDA version is installed in cpu only envs

Solution to issue cannot be found in the documentation.

I checked the documentation.

Issue

I cannot manage to install the cpu only build of openmm-torch 1.1. On a machine without a GPU nor CUDA installation:

$ mamba install openmm-torch pytorch-cpu=2

Looking for: ['openmm-torch', 'pytorch-cpu=2']

conda-forge/linux-64                                        Using cache
conda-forge/noarch                                          Using cache
Transaction

  Prefix: /home/raul/mambaforge/envs/test

  Updating specs:

   - openmm-torch
   - pytorch-cpu=2


  Package                Version  Build                      Channel           Size
─────────────────────────────────────────────────────────────────────────────────────
  Install:
─────────────────────────────────────────────────────────────────────────────────────

  + _libgcc_mutex            0.1  conda_forge                conda-forge        3kB
  + libstdcxx-ng          13.1.0  hfd8a6a1_0                 conda-forge     Cached
  + python_abi              3.11  3_cp311                    conda-forge        6kB
  + ld_impl_linux-64        2.40  h41732ed_0                 conda-forge     Cached
  + ca-certificates    2023.7.22  hbcca054_0                 conda-forge     Cached
  + libgfortran5          13.1.0  h15d22d2_0                 conda-forge        1MB
  + libgcc-ng             13.1.0  he5830b7_0                 conda-forge     Cached
  + libzlib               1.2.13  hd590300_5                 conda-forge     Cached
  + zstd                   1.5.2  hfc55251_7                 conda-forge     Cached
  + llvm-openmp           16.0.6  h4dfa4b3_0                 conda-forge       42MB
  + _openmp_mutex            4.5  2_kmp_llvm                 conda-forge        6kB
  + libgfortran-ng        13.1.0  h69a702a_0                 conda-forge       23kB
  + sleef                  3.5.1  h9b69904_2                 conda-forge     Cached
  + rocm-smi               5.6.0  h59595ed_1                 conda-forge        4MB
  + icu                     72.1  hcb278e6_0                 conda-forge     Cached
  + libiconv                1.17  h166bdaf_0                 conda-forge     Cached
  + cudatoolkit           11.8.0  h4ba93d1_12                conda-forge      716MB
  + openssl                3.1.2  hd590300_0                 conda-forge     Cached
  + libffi                 3.4.2  h7f98852_5                 conda-forge     Cached
  + bzip2                  1.0.8  h7f98852_4                 conda-forge     Cached
  + gmp                    6.2.1  h58526e2_0                 conda-forge     Cached
  + ncurses                  6.4  hcb278e6_0                 conda-forge     Cached
  + libuuid               2.38.1  h0b41bf4_0                 conda-forge     Cached
  + libsqlite             3.42.0  h2797004_0                 conda-forge     Cached
  + libexpat               2.5.0  hcb278e6_1                 conda-forge     Cached
  + xz                     5.2.6  h166bdaf_0                 conda-forge     Cached
  + tk                    8.6.12  h27826a3_0                 conda-forge     Cached
  + libnsl                 2.0.0  h7f98852_0                 conda-forge     Cached
  + libuv                 1.44.2  hd590300_1                 conda-forge      824kB
  + libprotobuf          3.21.12  h3eb15da_0                 conda-forge     Cached
  + ocl-icd                2.3.1  h7f98852_0                 conda-forge     Cached
  + libopenblas           0.3.23  pthreads_h80387f5_0        conda-forge        5MB
  + mpfr                   4.2.0  hb012696_0                 conda-forge     Cached
  + readline                 8.2  h8228510_1                 conda-forge     Cached
  + libxml2               2.11.5  h0d562d8_0                 conda-forge     Cached
  + ocl-icd-system         1.0.0  1                          conda-forge     Cached
  + libblas                3.9.0  17_linux64_openblas        conda-forge       14kB
  + mpc                    1.3.1  hfe3b2da_0                 conda-forge     Cached
  + libhwloc               2.9.2  nocuda_h7313eea_1008       conda-forge        3MB
  + liblapack              3.9.0  17_linux64_openblas        conda-forge       14kB
  + libcblas               3.9.0  17_linux64_openblas        conda-forge       14kB
  + tbb                2021.10.0  h00ab1b0_0                 conda-forge      186kB
  + mkl                 2022.2.1  h84fe81f_16997             conda-forge     Cached
  + tzdata                 2023c  h71feb2d_0                 conda-forge     Cached
  + python                3.11.4  hab00c5b_0_cpython         conda-forge     Cached
  + wheel                 0.41.1  pyhd8ed1ab_0               conda-forge     Cached
  + setuptools            68.0.0  pyhd8ed1ab_0               conda-forge     Cached
  + pip                   23.2.1  pyhd8ed1ab_0               conda-forge     Cached
  + mpmath                 1.3.0  pyhd8ed1ab_0               conda-forge     Cached
  + typing_extensions      4.7.1  pyha770c72_0               conda-forge     Cached
  + networkx                 3.1  pyhd8ed1ab_0               conda-forge     Cached
  + filelock              3.12.2  pyhd8ed1ab_0               conda-forge     Cached
  + numpy                 1.25.2  py311h64a7726_0            conda-forge        8MB
  + markupsafe             2.1.3  py311h459d7ec_0            conda-forge     Cached
  + gmpy2                  2.1.2  py311h6a5fa03_1            conda-forge      220kB
  + openmm                 8.0.0  py311h59c6c42_1            conda-forge     Cached
  + jinja2                 3.1.2  pyhd8ed1ab_1               conda-forge     Cached
  + sympy                   1.12  pypyh9d50eac_103           conda-forge     Cached
  + pytorch                2.0.0  cpu_mkl_py311hd1ebf82_101  conda-forge       66MB
  + pytorch-cpu            2.0.0  cpu_mkl_py311ha33ad28_101  conda-forge       19kB
  + openmm-torch             1.1  cuda112py311h20aef98_0     conda-forge      253kB

  Summary:

  Install: 61 packages

  Total download: 848MB

This results in an unusable library

Installed packages

N/A

Environment info

N/A

Asking for CUDA>=12 attempts to install CPU version of openmm-torch

Solution to issue cannot be found in the documentation.

I checked the documentation.

Issue

This command attempts to install the cpu versions of openmm-torch, pytorch and friends in a system with CUDA available:

mamba create -n test openmm-torch "cuda-version>=12"
  + cuda-nvrtc           12.3.107  hd3aeb46_0                 conda-forge     Cached  
  + libtorch                2.1.2  cpu_mkl_hcefb67d_101       conda-forge     Cached
  + openmm                  8.1.1  py311h11a6390_1            conda-forge       12MB
  + pytorch                 2.1.2  cpu_mkl_py311hc5c8824_101  conda-forge     Cached
  + openmm-torch              1.4  cpu_py311h446247e_3        conda-forge     Cached

Note how cuda-nvrt is installed too (the only cuda package beyond cuda-version).

Not pinning cuda-version installs cuda11.8:

mamba create -n test openmm-torch cuda-version
  + pytorch                 2.1.2  cuda118_py311hde743b7_301  conda-forge     Cached
  + openmm-torch              1.4  cuda118py311h5f6a23f_3     conda-forge      258kB

Forcing cuda-version>=12 and pytorch-gpu installs the desired combination:

mamba create -n test openmm-torch "cuda-version>=12" pytorch-gpu

  + pytorch-gpu                2.1.2  cuda120py38h6767744_301   conda-forge       22kB
  + openmm                     8.1.1  py38hd915b01_1            conda-forge       11MB
  + openmm-torch                 1.4  cuda120py38he048402_3     conda-forge      252kB

NNPOps has a really similar set of dependencies and does not present this problem.

Installed packages

N/A

Environment info

N/A

Rebuild for Pytorch 1.8

Comes from openmm/openmm-torch#26 (comment)

I cant install openmm 8.1.1 and CUDA 12.0.*

Solution to issue cannot be found in the documentation.

I checked the documentation.

Issue

In a clean environment, this command fails:

conda install -c conda-forge openmm==8.1.1 cuda-version==12.0.* python
Channels:
 - conda-forge
Platform: linux-64
Collecting package metadata (repodata.json): done
Solving environment: failed

LibMambaUnsatisfiableError: Encountered problems while solving:
  - package openmm-8.1.1-py310h9995159_0 requires libcufft >=11.0.8.103,<12.0a0, but none of the providers can be installed

Could not solve for environment specs
The following packages are incompatible
├─ cuda-version 12.0**  is installable and it requires
│  └─ cudatoolkit 12.0|12.0.* , which can be installed;
└─ openmm 8.1.1  is not installable because there are no viable options
   ├─ openmm 8.1.1 would require
   │  └─ cudatoolkit >=11.2,<12 , which conflicts with any installable versions previously reported;
   ├─ openmm 8.1.1 would require
   │  └─ cudatoolkit >=11.8,<12 , which conflicts with any installable versions previously reported;
   └─ openmm 8.1.1 would require
      └─ libcufft >=11.0.8.103,<12.0a0  but there are no viable options
         ├─ libcufft 11.0.12.1 would require
         │  └─ cuda-version >=12.3,<12.4.0a0 , which conflicts with any installable versions previously reported;
         └─ libcufft 11.0.8.103 would require
            └─ cuda-version >=12.2,<12.3.0a0 , which conflicts with any installable versions previously reported.

I do not know whether this is expected (it is clashing with other packages that only have a 12.0 version build), to me it looks like a problem with libcufft and the pinnings in cuda-version.

@jakirkham, would you please share your wisdom on this one?

Installed packages

N/A

Environment info

active environment : testtt
    active env location : /home/raul/miniforge3/envs/testtt
            shell level : 2
       user config file : /home/raul/.condarc
 populated config files : /home/raul/miniforge3/.condarc
                          /home/raul/.condarc
          conda version : 23.11.0
    conda-build version : not installed
         python version : 3.10.13.final.0
                 solver : libmamba (default)
       virtual packages : __archspec=1=icelake
                          __conda=23.11.0=0
                          __glibc=2.38=0
                          __linux=6.6.9=0
                          __unix=0=0
       base environment : /home/raul/miniforge3  (writable)
      conda av data dir : /home/raul/miniforge3/etc/conda
  conda av metadata url : None
           channel URLs : https://conda.anaconda.org/conda-forge/linux-64
                          https://conda.anaconda.org/conda-forge/noarch
          package cache : /home/raul/miniforge3/pkgs
                          /home/raul/.conda/pkgs
       envs directories : /home/raul/miniforge3/envs
                          /home/raul/.conda/envs
               platform : linux-64
             user-agent : conda/23.11.0 requests/2.31.0 CPython/3.10.13 Linux/6.6.9-200.fc39.x86_64 fedora/39 glibc/2.38 solver/libmamba conda-libmamba-solver/23.12.0 libmambapy/1.5.6
                UID:GID : 1000:1000
             netrc file : None
           offline mode : False

@conda-forge-admin, please add user @raimis

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

Issue:

Environment (conda list):

$ conda list

Details about conda and system ( conda info ):

$ conda info

Package is incompatible with the CPU-only PyTorch

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

Issue:

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 : 4.10.1
    conda-build version : 3.21.4
         python version : 3.7.10.final.0
       virtual packages : __cuda=11.3=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/4.10.1 requests/2.25.1 CPython/3.7.10 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

openmm-torch installs with the GPU-enabled PyTorch as expected:

$ conda create -n tmp -c conda-forge openmm-torch pytorch=1.8=cuda*

but it fails to install with the CPU-only PyTorch:

$ create -n tmp -c conda-forge openmm-torch pytorch=1.8=cpu*

Collecting package metadata (current_repodata.json): done
Solving environment: failed with repodata from current_repodata.json, will retry with next repodata source.
Collecting package metadata (repodata.json): done
Solving environment: - 
Found conflicts! Looking for incompatible packages.
This can take several minutes.  Press CTRL-C to abort.
failed                                                                                                                                  

UnsatisfiableError: The following specifications were found to be incompatible with each other:

Output in format: Requested package -> Available versions

Package pytorch conflicts for:
openmm-torch -> pytorch-gpu[version='>=1.8.0,<1.8.1.0a0'] -> pytorch[version='1.7.1|1.7.1|1.7.1|1.7.1|1.7.1|1.7.1|1.7.1|1.7.1|1.7.1|1.7.1|1.7.1|1.7.1|1.7.1|1.7.1|1.7.1|1.7.1|1.8.0',build='cuda102py36h8620ce9_1|cuda100py36hd82b6f9_1|cuda92py37hc3ec645_1|cuda100py38h679e3f5_1|cuda101py36h42dc283_1|cuda101py39h41d04a9_1|cuda102py38h9f8c3ab_1|cuda102py37h4454d97_0|cuda102py38h540557e_0|cuda110py36h7ef7e1d_0|cuda112py38h3bc52bc_1|cuda111py39h37e5b68_1|cuda111py36h3cb1cac_1|cuda112py36h5fea6e2_1|cuda112py37h946b90b_1|cuda111py37h50e976f_1|cuda112py39h716d6ff_1|cuda111py38he2736ed_1|cuda110py39hbc72f07_0|cuda110py38h65e529b_0|cuda110py37h5fb8b0b_0|cuda102py39hf89b2ab_0|cuda102py36hf4eb8d7_0|cuda92py38hb6ed0dd_1|cuda100py39h2b73809_1|cuda102py39h09d0254_1|cuda92py39hde86683_1|cuda101py38h2499a06_1|cuda100py37h50b9e00_1|cuda102py37h4d98c68_1|cuda101py37h7589291_1|cuda92py36h7ecc001_1']
pytorch==1.8[build=cpu*]
openmm-torch -> pytorchThe following specifications were found to be incompatible with your system:

  - feature:/linux-64::__glibc==2.17=0
  - feature:|@/linux-64::__glibc==2.17=0
  - openmm-torch -> __glibc[version='>=2.17']
  - openmm-torch -> cudatoolkit[version='11.1|11.1.*'] -> __glibc[version='>=2.17,<3.0.a0']

Your installed version is: 2.17

The package should depend on pytorch, but not pytorch-gpu.

conda search -i -c conda-forge openmm-torch

openmm-torch 0.2 py39h64e9529_0
-------------------------------
file name   : openmm-torch-0.2-py39h64e9529_0.tar.bz2
name        : openmm-torch
version     : 0.2
build       : py39h64e9529_0
build number: 0
size        : 147 KB
license     : MIT
subdir      : linux-64
url         : https://conda.anaconda.org/conda-forge/linux-64/openmm-torch-0.2-py39h64e9529_0.tar.bz2
md5         : a211ea29c811e2400f7634590bfbd18a
timestamp   : 2021-05-12 22:35:10 UTC
dependencies: 
  - __glibc >=2.17
  - cudatoolkit 11.0|11.0.*
  - libgcc-ng >=7.5.0
  - libstdcxx-ng >=7.5.0
  - ocl-icd >=2.3.0,<3.0a0
  - ocl-icd-system
  - openmm >=7.5.1,<7.6.0a0
  - python >=3.9,<3.10.0a0
  - python_abi 3.9.* *_cp39
  - pytorch
  - pytorch-gpu >=1.8.0,<1.8.1.0a0

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