OpenMM is a toolkit for molecular simulation. It can be used either as a
stand-alone application for running simulations, or as a library you call
from your own code. It provides a combination of extreme flexibility
(through custom forces and integrators), openness, and high performance
(especially on recent GPUs) that make it truly unique among simulation
codes. OpenMM is MIT licensed with some LGPL portions (CUDA and OpenCL
platforms).
Alternatively, mamba repoquery may provide more information:
# Search all versions available on your platform:
mamba repoquery search openmm --channel conda-forge/label/openmm_rc
# List packages depending on `openmm`:
mamba repoquery whoneeds openmm --channel conda-forge/label/openmm_rc
# List dependencies of `openmm`:
mamba repoquery depends openmm --channel conda-forge/label/openmm_rc
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-forgeanaconda.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.
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-feedstock
If you would like to improve the openmm 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-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.
