Python library written in C++ for calculation of local atomic structural environment

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pyscal - python Structural Environment Calculator

Complete documentation with examples available here.

pyscal3, a completely new pyscal which is faster and can handle a large number of atoms, with a much more user-friendly and intuitive interface. Adds more features such as more structure creation including grain boundaries, selection, and deletion of atoms

Installation

pyscal3 can be installed directly using conda by the following statement-

    conda install -c conda-forge pyscal3

From repository

pyscal can be built from the repository by-

    git clone https://github.com/pyscal/pyscal3.git
    cd pyscal3
    pip install .

Citing the work

If you use pyscal3 in your work, the citation of the following article will be greatly appreciated:

Sarath Menon, Grisell Díaz Leines and Jutta Rogal (2019). pyscal: A python module for structural analysis of atomic environments. Journal of Open Source Software, 4(43), 1824, https://doi.org/10.21105/joss.01824

Works using pyscal

For a complete list of publications which used pyscal, see here.

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3.2.7

This version

3.2.6

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3.1.0

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