{"id":32178386,"url":"https://github.com/pyscal/pyscal","last_synced_at":"2025-12-12T01:04:40.444Z","repository":{"id":40049707,"uuid":"143207520","full_name":"pyscal/pyscal","owner":"pyscal","description":"Python library written in C++ for calculation of local atomic structural environment","archived":false,"fork":false,"pushed_at":"2024-09-04T11:56:26.000Z","size":13758,"stargazers_count":69,"open_issues_count":15,"forks_count":16,"subscribers_count":3,"default_branch":"master","last_synced_at":"2025-12-07T00:28:40.295Z","etag":null,"topics":["bond-order-parameters","lammps","molecular-dynamics","nucleation","order-parameters","solid-state-physics","steinhardt","steinhardt-bond-order-parameters"],"latest_commit_sha":null,"homepage":"https://pyscal.org","language":"C++","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"bsd-3-clause","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/pyscal.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":"CONTRIBUTING.rst","funding":null,"license":"LICENSE","code_of_conduct":"CODE_OF_CONDUCT.md","threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null}},"created_at":"2018-08-01T20:52:00.000Z","updated_at":"2025-10-26T01:57:16.000Z","dependencies_parsed_at":"2023-02-18T07:15:37.242Z","dependency_job_id":"397d1829-0961-4b16-90ae-0da663e3afe9","html_url":"https://github.com/pyscal/pyscal","commit_stats":null,"previous_names":["srmnitc/pyscal"],"tags_count":52,"template":false,"template_full_name":null,"purl":"pkg:github/pyscal/pyscal","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyscal%2Fpyscal","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyscal%2Fpyscal/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyscal%2Fpyscal/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyscal%2Fpyscal/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/pyscal","download_url":"https://codeload.github.com/pyscal/pyscal/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyscal%2Fpyscal/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":27673718,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","status":"online","status_checked_at":"2025-12-11T02:00:11.302Z","response_time":56,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["bond-order-parameters","lammps","molecular-dynamics","nucleation","order-parameters","solid-state-physics","steinhardt","steinhardt-bond-order-parameters"],"created_at":"2025-10-21T20:54:33.422Z","updated_at":"2025-12-12T01:04:40.422Z","avatar_url":"https://github.com/pyscal.png","language":"C++","funding_links":[],"categories":[],"sub_categories":[],"readme":"\n# pyscal - python Structural Environment Calculator\n\n\u003e [!TIP]\n\u003e Check out [pyscal3](https://github.com/pyscal/pyscal3), a completely new pyscal which is faster and can handle a large number of atoms, with a much more user-friendly interface. **This repository will continue receiving bug fixes, including any new raised issue. It will also be tested for new python versions. However, new features will only be added to `pyscal3`**. \n\nComplete documentation with examples available [here](https://pyscal.org/).\n\n**pyscal** is a python module for the calculation of local atomic structural environments including [Steinhardt's bond orientational order parameters](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.28.784) during post-processing of atomistic simulation data. The core functionality of pyscal is written in C++ with python wrappers using [pybind11](https://pybind11.readthedocs.io/en/stable/intro.html) which allows for fast calculations with possibilities for easy expansion in python.\n\nSteinhardt's order parameters are widely used for [identification of crystal structures](https://aip.scitation.org/doi/full/10.1063/1.4774084). They are also used to identify if an atom is [solid or liquid](https://link.springer.com/chapter/10.1007/b99429).\n\n\n## Installation\n\npyscal can be installed directly using conda by the following statement-\n\n```\n    conda install -c conda-forge pyscal\n```\n\n**From repository**\n\npyscal can be built from the repository by-\n\n```\n    git clone https://github.com/pyscal/pyscal.git\n    cd pyscal\n    python setup.py install --user\n```\n\n## Citing the work\n\nIf you use pyscal in your work, the citation of the [following article](https://joss.theoj.org/papers/10.21105/joss.01824) will be greatly appreciated:\n\nSarath 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\n\n## Works using pyscal\n\nFor a complete list of publications which used pyscal, see [here](https://scholar.google.com/scholar?oi=bibs\u0026hl=en\u0026cites=315020929885190486\u0026as_sdt=5).\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpyscal%2Fpyscal","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fpyscal%2Fpyscal","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpyscal%2Fpyscal/lists"}