Home: https://github.com/rk-lindsey/chimes_calculator/
Package license: LGPL-3.0-only
Feedstock license: BSD-3-Clause
Summary: Chebyshev Interaction Model for Efficient Simulation
Development: https://github.com/rk-lindsey/chimes_calculator/
Documentation: https://chimes-calculator.readthedocs.io/en/latest/
The Chebyshev Interaction Model for Efficient Simulation (ChIMES) is a machine-learned interatomic potential that can target chemical reactivity. ChIMES models are able to approach quantum-accuracy through a systematically improvable explicitly many-bodied basis comprised of linear combinations of Chebyshev polynomials. ChIMES has successfully been applied to a number of condensed phase systems, including water under ambient and extreme conditions, molten carbon, and liquid carbon monoxide under planetary interior conditions. ChIMES can also be used as a many-body repulsive energy for the density functional based tight binding (DFTB) method.
The ChIMES calculator comprises a flexible tool set for evaluating ChIMES interactions (e.g. in simulations, single point calculations, etc). Users have the option of directly embedding the ChIMES calculator within their codes (e.g. see The ChIMES Calculator, in the documentation for advanced users), or evaluating interactions through the beginner-friendly serial interface, each of which have Python, C++, C, and FORTRAN API’s.
| Travis |
|
||||||||||||
| Azure |
|
| Name | Downloads | Version | Platforms |
|---|---|---|---|
 |
 |
 |
 |
Installing chimes-calculator 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, chimes-calculator can be installed with:
conda install chimes-calculator
It is possible to list all of the versions of chimes-calculator available on your platform with:
conda search chimes-calculator --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 CircleCI, AppVeyor 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.
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 chimes-calculator 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/chimes-calculator-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.