{"id":16130134,"url":"https://github.com/aromanro/pythoncompphys","last_synced_at":"2025-03-18T14:31:04.957Z","repository":{"id":38446241,"uuid":"248849454","full_name":"aromanro/PythonCompphys","owner":"aromanro","description":"Some python workbooks with various topics from Computational Physics","archived":false,"fork":false,"pushed_at":"2023-03-07T21:34:24.000Z","size":65437,"stargazers_count":59,"open_issues_count":0,"forks_count":12,"subscribers_count":4,"default_branch":"master","last_synced_at":"2025-02-28T10:04:21.122Z","etag":null,"topics":["carr-parrinello","computational-chemistry","computational-physics","computational-science","density-functional-theory","hartree-fock","hartree-fock-methods","jupyter-notebook","matplotlib","numpy","physics","python","python3","quantum","quantum-mechanics","scipy"],"latest_commit_sha":null,"homepage":"","language":"Jupyter Notebook","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"gpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/aromanro.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"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}},"created_at":"2020-03-20T20:49:53.000Z","updated_at":"2024-10-27T04:34:21.000Z","dependencies_parsed_at":"2024-10-27T18:29:44.498Z","dependency_job_id":null,"html_url":"https://github.com/aromanro/PythonCompphys","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aromanro%2FPythonCompphys","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aromanro%2FPythonCompphys/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aromanro%2FPythonCompphys/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aromanro%2FPythonCompphys/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/aromanro","download_url":"https://codeload.github.com/aromanro/PythonCompphys/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":243933419,"owners_count":20370986,"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","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":["carr-parrinello","computational-chemistry","computational-physics","computational-science","density-functional-theory","hartree-fock","hartree-fock-methods","jupyter-notebook","matplotlib","numpy","physics","python","python3","quantum","quantum-mechanics","scipy"],"created_at":"2024-10-09T22:14:43.385Z","updated_at":"2025-03-18T14:31:03.644Z","avatar_url":"https://github.com/aromanro.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Python Compphys\nVarious simple Computational Physics topics handled in Python\n\n[![Codacy Badge](https://api.codacy.com/project/badge/Grade/81bc7171d25a47398bb344d0925bade3)](https://app.codacy.com/gh/aromanro/PythonCompphys?utm_source=github.com\u0026utm_medium=referral\u0026utm_content=aromanro/PythonCompphys\u0026utm_campaign=Badge_Grade_Settings)\n[![CodeFactor](https://www.codefactor.io/repository/github/aromanro/pythoncompphys/badge)](https://www.codefactor.io/repository/github/aromanro/pythoncompphys)\n\nSome tutorials on various topics, using python instead of C++, with more comments and on easier things that those from the C++ projects, with very little focus on performance. \nFor example they might contain programs/problems from the Jos Thijjsen's Computational Physics book or something similar.\n \nSome of them will be described on https://compphys.go.ro, some of them only here (with comments in notebooks, too)\n\n### Hartree-Fock\n\nThe [Hartree-Fock notebook](hartree-fock.ipynb) is for paragraphs and problems from Chapter 3 in [Computational Physics, by Jos Thijssen](https://www.cambridge.org/core/books/computational-physics/BEE73B0139D4A9993193B57CDC62096E#fndtn-information). See the notebook for details.\n\nView it here if it's too big to show on GitHub: [Hartree-Fock notebook](https://nbviewer.org/github/aromanro/PythonCompphys/blob/master/hartree-fock.ipynb).\n\n### Car-Parrinello\n\nThe [Car-Parrinello notebook](Car-Parrinello.ipynb) is for the Chapter 9 in [Computational Physics, by Jos Thijssen](https://www.cambridge.org/core/books/computational-physics/BEE73B0139D4A9993193B57CDC62096E#fndtn-information). See the notebook for details.\nView it here if it's too big to show on GitHub: [Car-Parrinello notebook](https://nbviewer.org/github/aromanro/PythonCompphys/blob/master/Car-Parrinello.ipynb).\nI also added some info on the blog: https://compphys.go.ro/car-parrinello-quantum-molecular-dynamics/\n\n### Density Functional Theory\n\nThe [DFT notebook](dft.ipynb)\nCovers the assignments of Thomas Arias lectures.\nYou should not start it in Binder, as computations can take a long time.\nView it here if it's too big to show on GitHub: [DFT notebook](https://nbviewer.org/github/aromanro/PythonCompphys/blob/master/dft.ipynb).\n\n### Python scripts\n\nI added py files exported (with slight changes) from the notebooks. They are here for convenience, they might not even be in sync with the notebooks.\n\nRun in Binder: [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/aromanro/PythonCompphys/master)","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faromanro%2Fpythoncompphys","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Faromanro%2Fpythoncompphys","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faromanro%2Fpythoncompphys/lists"}