{"id":19122422,"url":"https://github.com/pablogila/ThotPy","last_synced_at":"2025-04-19T02:32:41.356Z","repository":{"id":210717364,"uuid":"727286512","full_name":"pablogila/ThotPy","owner":"pablogila","description":"Python package for easy text edition, with a focus in ab-initio codes.","archived":true,"fork":false,"pushed_at":"2025-01-07T16:24:14.000Z","size":1796,"stargazers_count":3,"open_issues_count":0,"forks_count":0,"subscribers_count":2,"default_branch":"main","last_synced_at":"2025-04-14T06:05:35.405Z","etag":null,"topics":["calculations","density-functional-theory","dft","molecular-dynamics","science","simulations","templates"],"latest_commit_sha":null,"homepage":"https://pablogila.github.io/ThotPy","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"agpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/pablogila.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":"2023-12-04T15:04:28.000Z","updated_at":"2025-03-15T09:38:03.000Z","dependencies_parsed_at":"2023-12-12T19:12:41.167Z","dependency_job_id":"bfc13c19-178b-4ded-8e64-6d2e1dd1e500","html_url":"https://github.com/pablogila/ThotPy","commit_stats":null,"previous_names":["pablogila/makecp2k","pablogila/input-maker","pablogila/inputmaker","pablogila/thoth","pablogila/thotpy"],"tags_count":40,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pablogila%2FThotPy","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pablogila%2FThotPy/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pablogila%2FThotPy/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pablogila%2FThotPy/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/pablogila","download_url":"https://codeload.github.com/pablogila/ThotPy/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":249593381,"owners_count":21296717,"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":["calculations","density-functional-theory","dft","molecular-dynamics","science","simulations","templates"],"created_at":"2024-11-09T05:21:17.068Z","updated_at":"2025-04-19T02:32:41.349Z","avatar_url":"https://github.com/pablogila.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# ThotPy v5.5.1\n\n## IMPORTANT NOTICE\n\nThotPy has been imported to [Aton](https://github.com/pablogila/Aton/). All the development will continue in the Aton repo. This ThotPy repo is only left for retrocompatibility and will not be updated.\n\n\n# ThotPy (Legacy)\n\nWelcome to the **T**ext en**H**ancement \u0026 **O**ptimization for scien**T**ific research with **Py**thon; or just **ThotPy**, as the modern incarnation of the ancient Egyptian god of writing and wisdom, [Thot](https://en.wikipedia.org/wiki/Thoth).  \n\nThis Python3 package allows you to easily create, edit and analyse all kinds of text files, with a special focus on *ab-initio* calculations. In particular, it contains interfaces for [Quantum ESPRESSO](https://www.quantum-espresso.org/), [Phonopy](https://phonopy.github.io/phonopy/) and [CASTEP](https://castep-docs.github.io/castep-docs/).  \n\nCheck the [full documentation online](https://pablogila.github.io/ThotPy/).  \n\n\n# Installation\n\nAs always, it is recommended to install your packages in a virtual environment:  \n```bash\npython3 -m venv .venv\nsource .venv/bin/activate\n```\n\n## With pip\n\nThe fastest way to install ThotPy is to use pip:  \n```bash\npip install thotpy\n```\n\n## From source\n\nOptionally, you can install ThotPy from the [GitHub repository](https://github.com/pablogila/ThotPy/).  \n\nLike its ancient Egyptian counterpart, ThotPy is *married* to [MaatPy](https://github.com/pablogila/MaatPy), another Python package with useful physico-chemical definitions and spectral analysis tools. Pip automatically installs MaatPy as a dependency, but it must be installed before you can build from source.  \nTo install the dependencies:  \n```bash\npip install pandas maatpy\n```\n\nThen clone the repository or download the [latest stable release](https://github.com/pablogila/ThotPy/tags) as a ZIP, unzip it, and run inside the `ThotPy/` directory:  \n```bash\npip install .\n```\n\n\n# Documentation\n\nCheck the [full ThotPy documentation online](https://pablogila.github.io/ThotPy/).  \nAn offline version of the documentation is available in `docs/thotpy.html`.  \nCode examples are included in the `examples/` folder.  \n\n## Submodules\n\nThotPy contains the following submodules for general text operations:  \n- [file](https://pablogila.github.io/ThotPy/thotpy/file.html). Manipulate files.\n- [find](https://pablogila.github.io/ThotPy/thotpy/find.html). Search for specific content in a text file.\n- [text](https://pablogila.github.io/ThotPy/thotpy/text.html). Manipulate text files.\n- [extract](https://pablogila.github.io/ThotPy/thotpy/extract.html). Extract data from raw text strings.\n- [call](https://pablogila.github.io/ThotPy/thotpy/call.html). Run bash scripts and related.\n\nAlong with the [core](https://pablogila.github.io/ThotPy/thotpy/core.html) submodule with common utilities.\n\n## Interfaces for ab-initio codes\n\nThe following interfaces for *ab-initio* codes are included:\n- [qe](https://pablogila.github.io/ThotPy/thotpy/qe.html). Interface for [Quantum ESPRESSO](https://www.quantum-espresso.org/) calculations.\n- [phonopy](https://pablogila.github.io/ThotPy/thotpy/phonopy.html). Interface for [Phonopy](https://phonopy.github.io/phonopy/) calculations.\n- [castep](https://pablogila.github.io/ThotPy/thotpy/castep.html) Interface for [CASTEP](https://castep-docs.github.io/castep-docs/) calculations.\n\n\n# Contributing\n\nIf you are interested in opening an issue or a pull request, please feel free to do so on [GitHub](https://github.com/pablogila/ThotPy/).  \nFor major changes, please get in touch first to discuss the details.  \n\n## Code style\n\nPlease try to follow some general guidelines:  \n- Use a code style consistent with the rest of the project.  \n- Include docstrings to document new additions.  \n- Include tests for new features or modifications.  \n- Arrange function arguments by order of relevance. Most implemented functions follow something similar to `function(file, key/s, value/s, optional)`.  \n\n## Testing with PyTest\n\nIf you are modifying the source code, you should run the automated tests of the `tests/` folder to check that everything works as intended.\nTo do so, first install PyTest in your environment,\n```bash\npip install pytest\n```\n\nAnd then run PyTest inside the `ThotPy/` directory,\n```bash\npytest -vv\n```\n\n## Compiling the documentation\n\nThe documentation can be compiled automatically to `docs/thotpy.html` with [pdoc](https://pdoc.dev/) and ThotPy itself, by running:\n```shell\npython3 makedocs.py\n```\n\n\n# License\n\nCopyright (C) 2024  Pablo Gila-Herranz  \nThis program is free software: you can redistribute it and/or modify\nit under the terms of the **GNU Affero General Public License** as published\nby the Free Software Foundation, either version **3** of the License, or\n(at your option) any later version.  \nThis program is distributed in the hope that it will be useful,\nbut WITHOUT ANY WARRANTY; without even the implied warranty of\nMERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  \nSee the attached GNU Affero General Public License for more details.  \n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpablogila%2FThotPy","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fpablogila%2FThotPy","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpablogila%2FThotPy/lists"}