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pyscal - python Structural Environment Calculator

[!TIP] Check out pyscal3, a completely new pyscal which is faster and can handle a large number of atoms, with a much more user-friendly interface.

Complete documentation with examples available here.

pyscal is a python module for the calculation of local atomic structural environments including Steinhardt's bond orientational order parameters during post-processing of atomistic simulation data. The core functionality of pyscal is written in C++ with python wrappers using pybind11 which allows for fast calculations with possibilities for easy expansion in python.

Steinhardt's order parameters are widely used for identification of crystal structures. They are also used to identify if an atom is solid or liquid.

Installation

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

    conda install -c conda-forge pyscal

From repository

pyscal can be built from the repository by-

    git clone https://github.com/pyscal/pyscal.git
    cd pyscal
    python setup.py install --user

Citing the work

If you use pyscal 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

Metadata

Release files for pyscal2 2.10.21

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for pyscal2 2.10.21
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pyscal2-2.10.21.tar.gz 66.4 kB Details

Built distributions (wheels)

Table of built distributions (wheels) for pyscal2 2.10.21
File
pyscal2-2.10.21-pp39-pypy39_pp73-win_amd64.whl PyPy 3.9 PyPy 3.9 7.3 Windows x86-64 Details
pyscal2-2.10.21-pp39-pypy39_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl PyPy 3.9 PyPy 3.9 7.3 Linux glibc 2.17+ x86-64 Details
pyscal2-2.10.21-pp39-pypy39_pp73-manylinux_2_17_i686.manylinux2014_i686.whl PyPy 3.9 PyPy 3.9 7.3 Linux glibc 2.17+ x86-32 Details
pyscal2-2.10.21-pp39-pypy39_pp73-macosx_10_9_x86_64.whl PyPy 3.9 PyPy 3.9 7.3 macOS 10.9+ x86-64 Details
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pyscal2-2.10.21-pp38-pypy38_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl PyPy 3.8 PyPy 3.8 7.3 Linux glibc 2.17+ x86-64 Details
pyscal2-2.10.21-pp38-pypy38_pp73-manylinux_2_17_i686.manylinux2014_i686.whl PyPy 3.8 PyPy 3.8 7.3 Linux glibc 2.17+ x86-32 Details
pyscal2-2.10.21-pp38-pypy38_pp73-macosx_10_9_x86_64.whl PyPy 3.8 PyPy 3.8 7.3 macOS 10.9+ x86-64 Details
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pyscal2-2.10.21-pp37-pypy37_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl PyPy 3.7 PyPy 3.7 7.3 Linux glibc 2.17+ x86-64 Details
pyscal2-2.10.21-pp37-pypy37_pp73-manylinux_2_17_i686.manylinux2014_i686.whl PyPy 3.7 PyPy 3.7 7.3 Linux glibc 2.17+ x86-32 Details
pyscal2-2.10.21-pp37-pypy37_pp73-macosx_10_9_x86_64.whl PyPy 3.7 PyPy 3.7 7.3 macOS 10.9+ x86-64 Details
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pyscal2-2.10.21-cp311-cp311-win32.whl CPython 3.11 CPython 3.11 Windows x86-32 Details
pyscal2-2.10.21-cp311-cp311-musllinux_1_1_x86_64.whl CPython 3.11 CPython 3.11 Linux musl 1.1+ x86-64 Details
pyscal2-2.10.21-cp311-cp311-musllinux_1_1_i686.whl CPython 3.11 CPython 3.11 Linux musl 1.1+ x86-32 Details
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pyscal2-2.10.21-cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl CPython 3.11 CPython 3.11 Linux glibc 2.17+ x86-32 Details
pyscal2-2.10.21-cp311-cp311-macosx_10_9_x86_64.whl CPython 3.11 CPython 3.11 macOS 10.9+ x86-64 Details
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pyscal2-2.10.21-cp310-cp310-win32.whl CPython 3.10 CPython 3.10 Windows x86-32 Details
pyscal2-2.10.21-cp310-cp310-musllinux_1_1_x86_64.whl CPython 3.10 CPython 3.10 Linux musl 1.1+ x86-64 Details
pyscal2-2.10.21-cp310-cp310-musllinux_1_1_i686.whl CPython 3.10 CPython 3.10 Linux musl 1.1+ x86-32 Details
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pyscal2-2.10.21-cp310-cp310-manylinux_2_17_i686.manylinux2014_i686.whl CPython 3.10 CPython 3.10 Linux glibc 2.17+ x86-32 Details
pyscal2-2.10.21-cp310-cp310-macosx_10_9_x86_64.whl CPython 3.10 CPython 3.10 macOS 10.9+ x86-64 Details
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pyscal2-2.10.21-cp39-cp39-musllinux_1_1_i686.whl CPython 3.9 CPython 3.9 Linux musl 1.1+ x86-32 Details
pyscal2-2.10.21-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl CPython 3.9 CPython 3.9 Linux glibc 2.17+ x86-64 Details
pyscal2-2.10.21-cp39-cp39-manylinux_2_17_i686.manylinux2014_i686.whl CPython 3.9 CPython 3.9 Linux glibc 2.17+ x86-32 Details
pyscal2-2.10.21-cp39-cp39-macosx_10_9_x86_64.whl CPython 3.9 CPython 3.9 macOS 10.9+ x86-64 Details
pyscal2-2.10.21-cp38-cp38-win_amd64.whl CPython 3.8 CPython 3.8 Windows x86-64 Details
pyscal2-2.10.21-cp38-cp38-win32.whl CPython 3.8 CPython 3.8 Windows x86-32 Details
pyscal2-2.10.21-cp38-cp38-musllinux_1_1_x86_64.whl CPython 3.8 CPython 3.8 Linux musl 1.1+ x86-64 Details
pyscal2-2.10.21-cp38-cp38-musllinux_1_1_i686.whl CPython 3.8 CPython 3.8 Linux musl 1.1+ x86-32 Details
pyscal2-2.10.21-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl CPython 3.8 CPython 3.8 Linux glibc 2.17+ x86-64 Details
pyscal2-2.10.21-cp38-cp38-manylinux_2_17_i686.manylinux2014_i686.whl CPython 3.8 CPython 3.8 Linux glibc 2.17+ x86-32 Details
pyscal2-2.10.21-cp38-cp38-macosx_10_9_x86_64.whl CPython 3.8 CPython 3.8 macOS 10.9+ x86-64 Details
pyscal2-2.10.21-cp37-cp37m-win_amd64.whl CPython 3.7 CPython 3.7 pymalloc Windows x86-64 Details
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pyscal2-2.10.21-cp37-cp37m-musllinux_1_1_x86_64.whl CPython 3.7 CPython 3.7 pymalloc Linux musl 1.1+ x86-64 Details
pyscal2-2.10.21-cp37-cp37m-musllinux_1_1_i686.whl CPython 3.7 CPython 3.7 pymalloc Linux musl 1.1+ x86-32 Details
pyscal2-2.10.21-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl CPython 3.7 CPython 3.7 pymalloc Linux glibc 2.17+ x86-64 Details
pyscal2-2.10.21-cp37-cp37m-manylinux_2_17_i686.manylinux2014_i686.whl CPython 3.7 CPython 3.7 pymalloc Linux glibc 2.17+ x86-32 Details
pyscal2-2.10.21-cp37-cp37m-macosx_10_9_x86_64.whl CPython 3.7 CPython 3.7 pymalloc macOS 10.9+ x86-64 Details
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pyscal2-2.10.21-cp36-cp36m-musllinux_1_1_x86_64.whl CPython 3.6 CPython 3.6 pymalloc Linux musl 1.1+ x86-64 Details
pyscal2-2.10.21-cp36-cp36m-musllinux_1_1_i686.whl CPython 3.6 CPython 3.6 pymalloc Linux musl 1.1+ x86-32 Details
pyscal2-2.10.21-cp36-cp36m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl CPython 3.6 CPython 3.6 pymalloc Linux glibc 2.17+ x86-64 Details
pyscal2-2.10.21-cp36-cp36m-manylinux_2_17_i686.manylinux2014_i686.whl CPython 3.6 CPython 3.6 pymalloc Linux glibc 2.17+ x86-32 Details
pyscal2-2.10.21-cp36-cp36m-macosx_10_9_x86_64.whl CPython 3.6 CPython 3.6 pymalloc macOS 10.9+ x86-64 Details

Total release size: 30.4 MB

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Release files / pyscal2-2.10.21-cp36-cp36m-musllinux_1_1_x86_64.whl

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Release files / pyscal2-2.10.21-cp36-cp36m-musllinux_1_1_i686.whl

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Release files / pyscal2-2.10.21-cp36-cp36m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

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Release files / pyscal2-2.10.21-cp36-cp36m-manylinux_2_17_i686.manylinux2014_i686.whl

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Release files / pyscal2-2.10.21-cp36-cp36m-macosx_10_9_x86_64.whl

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