Python library written in C++ for calculation of local atomic structural environment
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
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 .
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
For a complete list of publications which used pyscal, see here.
FAQs
Python library written in C++ for calculation of local atomic structural environment
We found that pyscal3 demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 2 open source maintainers collaborating on the project.
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