{ "info": { "author": "Michael F. Herbst, Maximilian Scheurer, Jonas Leitner", "author_email": "developers@adc-connect.org", "bugtrack_url": null, "classifiers": [ "Development Status :: 5 - Production/Stable", "Intended Audience :: Science/Research", "License :: Free For Educational Use", "License :: OSI Approved :: GNU General Public License v3 (GPLv3)", "Operating System :: MacOS :: MacOS X", "Operating System :: POSIX :: Linux", "Programming Language :: Python :: 3.7", "Programming Language :: Python :: 3.8", "Programming Language :: Python :: 3.9", "Topic :: Education", "Topic :: Scientific/Engineering :: Chemistry" ], "description": "\n# adcc: Seamlessly connect your program to ADC \n| **Documentation** | [![][docs-img]][docs-url] [![][binder-img]][binder-url] |\n| :------ | :------- |\n| **Build Status** | [![][ci-img]][ci-url] [![][cov-img]][cov-url] [![][lgtm-img]][lgtm-url] |\n| **Installation** | [![][pypi-img]][pypi-url] [![][conda-img]][conda-url] [![][license-img]][license-url] |\n\n[docs-img]: https://img.shields.io/badge/doc-latest-blue.svg\n[docs-url]: https://adc-connect.org\n[binder-img]: https://mybinder.org/badge_logo.svg\n[binder-url]: https://try.adc-connect.org\n[ci-img]: https://github.com/adc-connect/adcc/workflows/CI/badge.svg?branch=master&event=push\n[ci-url]: https://github.com/adc-connect/adcc/actions\n[cov-img]: https://coveralls.io/repos/adc-connect/adcc/badge.svg?branch=master&service=github\n[cov-url]: https://coveralls.io/github/adc-connect/adcc?branch=master\n[license-img]: https://img.shields.io/badge/License-GPL%20v3-blue.svg\n[license-url]: https://github.com/adc-connect/adcc/blob/master/LICENSE\n[pypi-img]: https://img.shields.io/pypi/v/adcc\n[pypi-url]: https://pypi.org/project/adcc\n[conda-img]: https://anaconda.org/adcc/adcc/badges/version.svg\n[conda-url]: https://anaconda.org/adcc/adcc\n[lgtm-img]: https://img.shields.io/lgtm/grade/python/github/adc-connect/adcc?label=code%20quality\n[lgtm-url]: https://lgtm.com/projects/g/adc-connect/adcc/context:python\n\nadcc (**ADC-connect**) is a python-based framework for performing\nthe calculation of molecular spectra and electronically excited states\nbased upon the algebraic-diagrammatic construction (ADC) approach.\n\nArbitrary host programs may be used to supply a\nself-consistent field (SCF) reference to start off the ADC calculation.\nCurrently adcc comes with ready-to-use interfaces to four programs,\nnamely pyscf, psi4, VeloxChem or molsturm. Adding other SCF codes or\nstarting a calculation from\nstatically computed data can be easily achieved.\n\nTry adcc in your browser at https://try.adc-connect.org\nor take a look at the [adcc documentation](https://adc-connect.org)\nfor more details and installation instructions.\n\n## Citation\n\n**Paper:** | [![](https://img.shields.io/badge/DOI-10.1002/wcms.1462-blue)](https://doi.org/10.1002/wcms.1462)\n-----------| --------------------------------------------------------------------------------------------------------\n**Code:** | [![DOI](https://zenodo.org/badge/215731857.svg)](https://zenodo.org/badge/latestdoi/215731857)\n\nIf you use adcc, please cite\n[our paper in WIREs Computational Molecular Science](https://doi.org/10.1002/wcms.1462).\nA preprint can be found\n[on HAL](https://hal.archives-ouvertes.fr/hal-02319517)\nor [on arXiv](http://arxiv.org/pdf/1910.07757).\n\n\n", "description_content_type": "text/markdown", "docs_url": null, "download_url": "", "downloads": { 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