Tools for integrating OpenPathSampling and FABULOUS
Project description
fabulous-paths
Tools to integrate OpenPathSampling and FABULOUS.
fabulous-paths
is a set of tools that bridge between
OpenPathSampling, especially the
OpenPathSampling CLI, and the
analysis tools provided by
FABULOUS.
To learn more about FABULOUS, read the original paper here:
Installation
fabulous-paths
can be installed ... (eventually this will give pip
and
conda
instructions). Installing fabulous-paths
will automatically also
install OpenPathSampling, the OpenPathSampling CLI, and FABULOUS, if you do not
already have these installed.
Citing
When using fabulous-paths
, please cite the following papers (for various
functionality included):
- FABULOUS: https://doi.org/10.1021/acs.jctc.0c00981
- OpenPathSampling: https://doi.org/10.1021/acs.jctc.8b00626
Support and Development
fabulous-paths
is an open source project, released under the GNU LGPL,
version 3.0 or (at your option) any later version. Development takes place in
public at http://github.com/openpathsampling/paths-fabulous.
As this package is mostly a thin adapter, problems are more likely to arise through either OpenPathSampling or FABULOUS. Please first contact those packages through their help forums:
- Getting help with OpenPathSampling
- Getting help with FABULOUS
Project details
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