{"id":20795266,"url":"https://github.com/theochem/chemtools","last_synced_at":"2025-08-21T23:15:55.738Z","repository":{"id":44906997,"uuid":"187507155","full_name":"theochem/chemtools","owner":"theochem","description":"A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.","archived":false,"fork":false,"pushed_at":"2024-05-23T18:54:46.000Z","size":11181,"stargazers_count":50,"open_issues_count":8,"forks_count":22,"subscribers_count":9,"default_branch":"master","last_synced_at":"2025-03-31T01:11:09.330Z","etag":null,"topics":["atoms-in-molecules","conceptual-dft","density-matrices","kinetic-energy-density","molecular-orbital-theory","population-analysis"],"latest_commit_sha":null,"homepage":"https://chemtools.org/","language":"Python","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/theochem.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":"AUTHORS","dei":null,"publiccode":null,"codemeta":null}},"created_at":"2019-05-19T17:26:28.000Z","updated_at":"2024-11-06T15:19:56.000Z","dependencies_parsed_at":"2024-11-17T16:22:00.289Z","dependency_job_id":"726c1cec-99a2-4677-9243-4471b88d2b77","html_url":"https://github.com/theochem/chemtools","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/theochem%2Fchemtools","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fchemtools/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fchemtools/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fchemtools/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/theochem","download_url":"https://codeload.github.com/theochem/chemtools/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":252601264,"owners_count":21774653,"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":["atoms-in-molecules","conceptual-dft","density-matrices","kinetic-energy-density","molecular-orbital-theory","population-analysis"],"created_at":"2024-11-17T16:20:45.952Z","updated_at":"2025-05-06T00:39:17.056Z","avatar_url":"https://github.com/theochem.png","language":"Python","funding_links":[],"categories":["شیمی"],"sub_categories":["کار با زمان و تقویم"],"readme":"ChemTools\n=========\n\n[![Python](https://img.shields.io/badge/python-2.7-blue.svg)](https://docs.python.org/2.7/)\n[![codecov](https://codecov.io/gh/QuantumElephant/chemtools/branch/master/graph/badge.svg?token=s2f4Ilawut)](https://codecov.io/gh/QuantumElephant/chemtools)\n[![Build Status](https://travis-ci.com/QuantumElephant/chemtools.svg?token=wtCKs521Yw1urAV4F5DM\u0026branch=master)](https://travis-ci.com/QuantumElephant/chemtools)\n[![License: GPL v3](https://img.shields.io/badge/License-GPL%20v3-blue.svg)](https://github.com/QuantumElephant/chemtools/blob/master/LICENSE)\n\n\nAbout\n-----\n\n\u003ca href='https://chemtools.org'\u003e ChemTools\u003c/a\u003e is a free and open source Python library for interpreting the results of quantum\nchemistry calculations. The goal of ChemTools is to provide a toolbox by which the\nquantitative output of electronic structure theory calculations can be expressed in chemical\nlanguage. ChemTools provides easy-to-use core functionality to compute fundamental descriptors\nof conceptual quantum chemistry, together with a flexible set of utilities allowing scientists\nto easily test their own discoveries.\n\nWebsite: https://chemtools.org\n\n\nLicense\n-------\n\nChemTools is distributed under GPL License version 3 (GPLv3)\n\nDependencies\n------------\n\nThe following dependencies will be necessary for ChemTools to build properly,\n\n* Python \u003e= 2.7, \u003c 3.0: http://www.python.org/ (Also install development files.)\n* PIP \u003e= 7.0: https://pip.pypa.io/ (Not required in some scenarios but never bad to have.)\n* SciPy \u003e= 0.11.0: http://www.scipy.org/\n* NumPy \u003e= 1.16.0: http://www.numpy.org/\n* SymPy \u003e= 0.7.1: http://code.google.com/p/sympy/\n* Matplotlib \u003e= 1.0: http://matplotlib.org/\n* Nosetests \u003e= 1.1.2: http://readthedocs.org/docs/nose/en/latest/\n* HORTON \u003e= 2.0.1: http://theochem.github.io/horton/2.0.1/index.html\n* LFS \u003e= 2.0.1: https://git-lfs.github.com/\n\nInstallation\n------------\n\nTo install HORTON and Git-LFS with conda:\n```bash\nconda install -c theochem horton=2.1.0\nconda install -c conda-forge git-lfs\n```\n\nTo install chemtools:\n```bash\npip install -e .\n```\n\nCheck our website for more detailed\n\u003ca href='https://chemtools.org/usr_doc_installation.html'\u003einstallation guide\u003c/a\u003e\n\nTesting\n-------\n\nTo run tests:\n\n```bash\nnosetests -v chemtools\n```\n\nDevelopment\n-----------\nNew contributors of all programming levels are welcome to join us. You can follow\nour \u003ca href='https://chemtools.org/tech_dev.html'\u003edeveloper guidelines\u003c/a\u003e for detailed information about contributing code, building\ndocumentation and quality assurance.\n\nReference\n---------\nIn anticipation of the first announcement of ChemTools in a scientific journal, please reference ChemTools as follows:\n* F. Heidar-Zadeh, M. Richer, S. Fias, R.A. Miranda-Quintana, M. Chan,\nM. Franco-Perez, C. E. Gonzalez-Espinoza, T.D. Kim, C. Lanssens,\nA.H.G. Patel, X.D. Yang, E. Vohringer-Martinez, C. Cardenas, T. Verstraelen,\nand P. W. Ayers. An explicit approach to conceptual density functional theory\ndescriptors of arbitrary order. Chem. Phys. Lett., 660:307–312, 2016. \u003ca href='http://www.sciencedirect.com/science/article/pii/S0009261416305280'\u003e\ndoi:10.1016/j.cplett.2016.07.039\u003c/a\u003e.\n\nAcknowledgements\n----------------\nThis software was developed using funding from a variety of international\nsources including, but not limited to: Canarie, the Canada Research Chairs,\nCompute Canada, the European Union's Horizon 2020 Marie Sklodowska-Curie Actions\n(Individual Fellowship No 800130), the Foundation of Scientific\nResearch--Flanders (FWO), McMaster University, the National Fund for Scientific\nand Technological Development of Chile (FONDECYT), the Natural Sciences and\nEngineering Research Council of Canada (NSERC), the Research Board of Ghent\nUniversity (BOF), and Sharcnet.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fchemtools","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftheochem%2Fchemtools","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fchemtools/lists"}