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mattwthompson / scattering

Functions for analyzing molecular simulations according to scattering experiments
MIT License
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scattering

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Functions for analyzing molecular simulations according to scattering experiments. Currently, functions are available to compute:

Currently, the majority of form factors are esimated from the atomic number. Specific form factors can additionally be used for water, taken from DOI: 10.1126/sciadv.1603079.

Requirements

Package requirements are listed in environment.yml (Development environment contained in environment-dev.yml. A conda environment with all dependencies for this package can be installed with conda create -f environment.yml or conda create -f environment-dev.yml.

Installation

Installation is currently only available from source. Package can be cloned from GitHub with the following command:

https://github.com/mattwthompson/scattering.git

Once cloned, the package can be installed through Pip:

cd scattering
pip install -e .

Van Hove Function

Add details later