Feedstock license: BSD-3-Clause
Home: https://molmod.github.io/psiflow
Package license: MIT
Summary: Interatomic potential development library
Development: https://github.com/molmod/psiflow
Documentation: https://molmod.github.io/psiflow
Psiflow is a modular and scalable library for developing interatomic potentials. It uses Parsl to interface popular trainable interaction potentials with quantum chemistry software, and is designed to support computational workflows on hundreds or thousands of nodes. Psiflow is designed as an end-to-end framework; it can orchestrate all computational components between an initial atomic structure and the final trained potential.
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Installing psiflow 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, psiflow can be installed with conda:
conda install psiflow
or with mamba:
mamba install psiflow
It is possible to list all of the versions of psiflow available on your platform with conda:
conda search psiflow --channel conda-forge
or with mamba:
mamba search psiflow --channel conda-forge
Alternatively, mamba repoquery may provide more information:
# Search all versions available on your platform:
mamba repoquery search psiflow --channel conda-forge
# List packages depending on `psiflow`:
mamba repoquery whoneeds psiflow --channel conda-forge
# List dependencies of `psiflow`:
mamba repoquery depends psiflow --channel 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.
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)
If you would like to improve the psiflow 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/psiflow-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/numberback to 0.