adcc


Nameadcc JSON
Version 0.15.17 PyPI version JSON
download
home_pagehttps://adc-connect.org
Summaryadcc: Seamlessly connect your host program to ADC
upload_time2023-06-08 12:19:52
maintainer
docs_urlNone
authorMichael F. Herbst, Maximilian Scheurer, Jonas Leitner, Antonia Papapostolou
requires_python>=3.7
licenseGPL v3
keywords adc algebraic-diagrammatic construction excited states electronic structure computational chemistry quantum spectroscopy
VCS
bugtrack_url
requirements No requirements were recorded.
Travis-CI No Travis.
coveralls test coverage
            
# adcc: Seamlessly connect your program to ADC                                                                
| **Documentation** | [![][docs-img]][docs-url] [![][binder-img]][binder-url] |
| :------ | :------- |
| **Build Status**  | [![][ci-img]][ci-url] [![][cov-img]][cov-url] [![][lgtm-img]][lgtm-url] |
|  **Installation** | [![][pypi-img]][pypi-url] [![][conda-img]][conda-url] [![][license-img]][license-url]  |

[docs-img]: https://img.shields.io/badge/doc-latest-blue.svg
[docs-url]: https://adc-connect.org
[binder-img]: https://mybinder.org/badge_logo.svg
[binder-url]: https://try.adc-connect.org
[ci-img]: https://github.com/adc-connect/adcc/workflows/CI/badge.svg?branch=master&event=push
[ci-url]: https://github.com/adc-connect/adcc/actions
[cov-img]: https://coveralls.io/repos/adc-connect/adcc/badge.svg?branch=master&service=github
[cov-url]: https://coveralls.io/github/adc-connect/adcc?branch=master
[license-img]: https://img.shields.io/badge/License-GPL%20v3-blue.svg
[license-url]: https://github.com/adc-connect/adcc/blob/master/LICENSE
[pypi-img]: https://img.shields.io/pypi/v/adcc
[pypi-url]: https://pypi.org/project/adcc
[conda-img]: https://anaconda.org/conda-forge/adcc/badges/version.svg
[conda-url]: https://anaconda.org/conda-forge/adcc
[lgtm-img]: https://img.shields.io/lgtm/grade/python/github/adc-connect/adcc?label=code%20quality
[lgtm-url]: https://lgtm.com/projects/g/adc-connect/adcc/context:python

adcc (**ADC-connect**) is a Python-based framework for calculating molecular spectra and electronically excited states
with the algebraic-diagrammatic construction (ADC) approach.

Arbitrary host programs may be used to supply a
self-consistent field (SCF) reference to start off the ADC calculation.
Currently adcc comes with ready-to-use interfaces to four programs: PySCF, Psi4, VeloxChem and molsturm.
Adding other SCF codes or
starting a calculation from
statically computed data can be easily achieved.

Try adcc in your browser at https://try.adc-connect.org
or take a look at the [adcc documentation](https://adc-connect.org)
for more details and installation instructions.

## Citation

**Paper:** | [![](https://img.shields.io/badge/DOI-10.1002/wcms.1462-blue)](https://doi.org/10.1002/wcms.1462)
-----------| --------------------------------------------------------------------------------------------------------
**Code:**  | [![DOI](https://zenodo.org/badge/215731857.svg)](https://zenodo.org/badge/latestdoi/215731857)

If you use adcc, please cite
[our paper in WIREs Computational Molecular Science](https://doi.org/10.1002/wcms.1462).
A preprint can be found
[on HAL](https://hal.archives-ouvertes.fr/hal-02319517)
or [on arXiv](http://arxiv.org/pdf/1910.07757).



            

Raw data

            {
    "_id": null,
    "home_page": "https://adc-connect.org",
    "name": "adcc",
    "maintainer": "",
    "docs_url": null,
    "requires_python": ">=3.7",
    "maintainer_email": "",
    "keywords": "ADC,algebraic-diagrammatic,construction,excited,states,electronic,structure,computational,chemistry,quantum,spectroscopy",
    "author": "Michael F. Herbst, Maximilian Scheurer, Jonas Leitner, Antonia Papapostolou",
    "author_email": "developers@adc-connect.org",
    "download_url": "https://files.pythonhosted.org/packages/4e/a9/ed89bfb0d0d287de9456f4ace05b7d7f38150851ffa4b227157e456f7ddf/adcc-0.15.17.tar.gz",
    "platform": "Linux",
    "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/conda-forge/adcc/badges/version.svg\n[conda-url]: https://anaconda.org/conda-forge/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 calculating molecular spectra and electronically excited states\nwith 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: PySCF, Psi4, VeloxChem and molsturm.\nAdding 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",
    "bugtrack_url": null,
    "license": "GPL v3",
    "summary": "adcc:  Seamlessly connect your host program to ADC",
    "version": "0.15.17",
    "project_urls": {
        "Homepage": "https://adc-connect.org",
        "Issues": "https://github.com/adc-connect/adcc/issues",
        "Source": "https://github.com/adc-connect/adcc"
    },
    "split_keywords": [
        "adc",
        "algebraic-diagrammatic",
        "construction",
        "excited",
        "states",
        "electronic",
        "structure",
        "computational",
        "chemistry",
        "quantum",
        "spectroscopy"
    ],
    "urls": [
        {
            "comment_text": "",
            "digests": {
                "blake2b_256": "4ea9ed89bfb0d0d287de9456f4ace05b7d7f38150851ffa4b227157e456f7ddf",
                "md5": "c95a314a19cc566ef2c2e3678fa35b69",
                "sha256": "c32313dd782b2aead1b726360f37b797e4721506bfdfbc6d2878840fa8571ad3"
            },
            "downloads": -1,
            "filename": "adcc-0.15.17.tar.gz",
            "has_sig": false,
            "md5_digest": "c95a314a19cc566ef2c2e3678fa35b69",
            "packagetype": "sdist",
            "python_version": "source",
            "requires_python": ">=3.7",
            "size": 230886,
            "upload_time": "2023-06-08T12:19:52",
            "upload_time_iso_8601": "2023-06-08T12:19:52.973859Z",
            "url": "https://files.pythonhosted.org/packages/4e/a9/ed89bfb0d0d287de9456f4ace05b7d7f38150851ffa4b227157e456f7ddf/adcc-0.15.17.tar.gz",
            "yanked": false,
            "yanked_reason": null
        }
    ],
    "upload_time": "2023-06-08 12:19:52",
    "github": true,
    "gitlab": false,
    "bitbucket": false,
    "codeberg": false,
    "github_user": "adc-connect",
    "github_project": "adcc",
    "travis_ci": false,
    "coveralls": true,
    "github_actions": true,
    "requirements": [],
    "lcname": "adcc"
}
        
Elapsed time: 0.44993s