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@pyscal

pyscal

README.md

Welcome to pyscal organisation page! Check out our repos:

  • pyscal : A Python-C++ hybrid module for local structure evolution including Steinhardts parameters.
  • pyscal3 : A modern, fast, and efficient version of pyscal, currently in development.
  • atomRDF: Python tool for ontology-based creation, manipulation, and quering of structures using the Computational Material Sample Ontology.

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  1. pyscal pyscal Public

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

    C++ 70 16

  2. pyscal3 pyscal3 Public

    More efficient and faster version of pyscal

    C++ 31 4

  3. atomRDF atomRDF Public

    atomRDF is a python tool for ontology-based creation, manipulation, and querying of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).

    Jupyter Notebook 14 1

Repositories

Showing 10 of 19 repositories
  • cmso Public Forked from OCDO/cmso

    CMSO - Computational Material Sample Ontology

    pyscal/cmso's past year of commit activity
    0 CC-BY-4.0 2 0 0 Updated Jul 10, 2026
  • atomRDF Public

    atomRDF is a python tool for ontology-based creation, manipulation, and querying of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).

    pyscal/atomRDF's past year of commit activity
    Jupyter Notebook 14 MIT 1 17 0 Updated Jul 7, 2026
  • kg-atomrdf Public

    Knowledge graph for atomistic simulation data

    pyscal/kg-atomrdf's past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Jun 15, 2026
  • pyscal3 Public

    More efficient and faster version of pyscal

    pyscal/pyscal3's past year of commit activity
    C++ 31 BSD-3-Clause 4 9 1 Updated May 1, 2026
  • pyscal Public

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

    pyscal/pyscal's past year of commit activity
    C++ 70 BSD-3-Clause 16 13 (1 issue needs help) 2 Updated Apr 30, 2026
  • semantic-workflows Public

    Workflows for atomistic simulations of mechanical properties

    pyscal/semantic-workflows's past year of commit activity
    Forth 3 1 0 0 Updated Apr 2, 2026
  • semantic-workflows-data Public

    Data from semantic workflows (https://github.com/pyscal/semantic-workflows), and querying.

    pyscal/semantic-workflows-data's past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Mar 31, 2026
  • pychromatic Public

    A python module for better color palettes

    pyscal/pychromatic's past year of commit activity
    Jupyter Notebook 2 0 4 2 Updated Feb 28, 2026
  • GB_dataset Public
    pyscal/GB_dataset's past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Mar 30, 2025
  • workflows4atomRDF Public

    Workflow extension for atomRDF to add the facility to add workflows

    pyscal/workflows4atomRDF's past year of commit activity
    0 MIT 0 0 0 Updated Mar 23, 2025
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