{"id":22061734,"url":"https://github.com/lmmentel/chemtools","last_synced_at":"2025-09-11T00:35:47.639Z","repository":{"id":62561949,"uuid":"245623218","full_name":"lmmentel/chemtools","owner":"lmmentel","description":"Python tools for quantum chemical calculations","archived":false,"fork":false,"pushed_at":"2024-01-19T21:19:58.000Z","size":8077,"stargazers_count":17,"open_issues_count":4,"forks_count":7,"subscribers_count":3,"default_branch":"master","last_synced_at":"2025-04-21T17:11:30.297Z","etag":null,"topics":["basis-set","chemistry","computational-chemistry","gamessus","gaussian","molecular-simulation","molpro","optimization","python","quantum-chemistry"],"latest_commit_sha":null,"homepage":null,"language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/lmmentel.png","metadata":{"files":{"readme":"README.rst","changelog":null,"contributing":null,"funding":null,"license":"LICENSE.rst","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":"2020-03-07T11:49:57.000Z","updated_at":"2023-11-25T19:55:48.000Z","dependencies_parsed_at":"2022-11-03T15:30:23.984Z","dependency_job_id":"e35a9045-3806-4fdf-b7f2-e5199dcdc6e7","html_url":"https://github.com/lmmentel/chemtools","commit_stats":{"total_commits":385,"total_committers":1,"mean_commits":385.0,"dds":0.0,"last_synced_commit":"61258090ac4167dad0d9e61bae360c529b9a33e3"},"previous_names":[],"tags_count":17,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lmmentel%2Fchemtools","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lmmentel%2Fchemtools/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lmmentel%2Fchemtools/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lmmentel%2Fchemtools/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/lmmentel","download_url":"https://codeload.github.com/lmmentel/chemtools/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":253833239,"owners_count":21971386,"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":["basis-set","chemistry","computational-chemistry","gamessus","gaussian","molecular-simulation","molpro","optimization","python","quantum-chemistry"],"created_at":"2024-11-30T18:14:36.005Z","updated_at":"2025-05-12T22:33:41.961Z","avatar_url":"https://github.com/lmmentel.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":".. image:: https://readthedocs.org/projects/chemtools/badge/\n   :target: https://chemtools.readthedocs.org\n   :alt: Documentation Status\n\n.. image:: https://img.shields.io/pypi/v/chemtools.svg?style=flat-square\u0026label=PyPI%20version\n   :target: https://pypi.python.org/pypi/chemtools\n   :alt: Latest version released on PyPi\n\n.. image:: https://www.travis-ci.org/lmmentel/chemtools.svg?branch=master\n    :target: https://www.travis-ci.org/lmmentel/chemtools\n    :alt: Build Status\n\n.. image:: https://img.shields.io/badge/License-MIT-yellow.svg\n    :target: https://opensource.org/licenses/MIT\n    :alt: MIT license\n\n.. image:: https://pepy.tech/badge/chemtools\n    :target: https://pepy.tech/project/chemtools\n    :alt: pepy\n\n\n======================================================\nchemtools_: Python toolbox for Computational Chemistry\n======================================================\n\nChemtools is a set of modules that is intended to help with more\nadvanced computations using common electronic structure programs.\n\nThe main to goal was to enable convenient `basis set \u003chttps://en.wikipedia.org/wiki/Basis_set_%28chemistry%29\u003e`_ manipulations, including designing and optimizing exponents of basis sets. To achieve that there are several modules abstracting various functionalities.\n\nCurrently there is support optimizing basis set (or doing general computations) with:\n\n* Dalton_\n* Gamess-US_\n* MolPro_\n* PSI4_\n\n\nTable of Contents\n=================\n\n* `Getting Started`_\n  \n  * Installation_\n  * Documentation_\n\n* Contributing_\n* Contact_\n* Citing_\n* Funding_\n* License_\n\nGetting Started\n===============\n\nThe best way to get started is to go over the `tutorials \u003chttps://chemtools.readthedocs.io/en/latest/tutorial.html\u003e`_ illustrating the functionalities and giving examples of basis set optimization tasks.\n\nInstallation\n------------\n\nMost convenient way to install the package is with `pip \u003chttps://pip.pypa.io/en/stable/\u003e`_  \n\n.. code-block:: bash\n\n   pip install chemtools\n\n\nDocumentation\n-------------\n\nThe documentation in hosted at `Read The Docs \u003chttp://chemtools.readthedocs.org/en/latest/\u003e`_.\n\n\nContributing\n============\n\n* `Source \u003chttps://github.com/lmmentel/chemtools\u003e`_\n* `Report a bug \u003chttps://github.com/lmmentel/chemtools/issues\u003e`_\n* `Request a feature \u003chttps://github.com/lmmentel/chemtools/issues\u003e`_\n* `Submit a pull request \u003chttps://github.com/lmmentel/chemtools/pulls\u003e`_\n\nContact\n=======\n\nŁukasz Mentel \n\n*  github: `lmmentel \u003chttps://github.com/lmmentel\u003e`_\n*  email: lmmentel \u003cat\u003e gmail.com\n\n\nCiting\n======\n\nIf you use *chemtools* in a scientific publication, please consider citing the software as \n\n  Łukasz Mentel, *chemtools* -- A Python toolbox for computational chemistry, 2014-- . Available at: `https://github.com/lmmentel/chemtools \u003chttps://github.com/lmmentel/chemtools\u003e`_.\n\n\nHere's the reference in the `BibLaTeX \u003chttps://www.ctan.org/pkg/biblatex?lang=en\u003e`_ format\n\n.. code-block:: latex\n\n   @software{chemtools2014,\n      author = {Mentel, Łukasz},\n      title = {{chemtools} -- A Python toolbox for computational chemistry},\n      url = {https://github.com/lmmentel/chemtools},\n      version = {0.9.2},\n      date = {2014--},\n  }\n\nor the older `BibTeX \u003chttp://www.bibtex.org/\u003e`_ format\n\n.. code-block:: latex\n\n   @misc{chemtools2014,\n      auhor = {Mentel, Łukasz},\n      title = {{chemtools} -- A Python toolbox for computational chemistry, ver. 0.9.2},\n      howpublished = {\\url{https://github.com/lmmentel/chemtools}},\n      year  = {2014--},\n   }\n\nFunding\n=======\n\nThis project was realized through the support from the National Science Center\n(Poland) grant number UMO-2012/07/B/ST4/01347.\n\nLicense\n=======\n\nThe project is distributed under the MIT License. See `LICENSE \u003cLICENSE.rst\u003e`_ for more information.\n\n.. _chemtools: http://chemtools.readthedocs.org\n.. _Gamess-US: https://www.msg.chem.iastate.edu/gamess/gamess.html\n.. _MolPro: http://www.molpro.net/\n.. _Dalton: https://www.daltonprogram.org/\n.. _PSI4: http://www.psicode.org/\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Flmmentel%2Fchemtools","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Flmmentel%2Fchemtools","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Flmmentel%2Fchemtools/lists"}