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qcmanybody

Intermolecular many-body expansion with QCArchive integration

https://github.com/molssi/qcmanybody

Science Score: 57.0%

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    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ✓
    DOI references
    Found 3 DOI reference(s) in README
  • ○
    Academic publication links
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    Institutional organization owner
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    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (14.5%) to scientific vocabulary
Last synced: 10 months ago · JSON representation ·

Repository

Intermolecular many-body expansion with QCArchive integration

Basic Info
Statistics
  • Stars: 5
  • Watchers: 5
  • Forks: 1
  • Open Issues: 1
  • Releases: 5
Created over 2 years ago · Last pushed about 1 year ago
Metadata Files
Readme Changelog License Citation

README.md

QCManyBody

QCManyBody Logo

GitHub Actions codecov Documentation Status Conda (channel only) python

QCManyBody is a python package for running quantum chemistry many-body expansions and interaction calculations in a package-independent way.

Installation

QCManyBody is available from PyPI and from conda-forge.

```bash

Installation from PyPI

pip install qcmanybody

Installation from conda-forge

conda install -c conda-forge qcmanybody ```

To install the latest development version directly from GitHub, you can use the following command:

bash pip install git+https://github.com/MolSSI/QCManyBody.git

Documentation

Full documentation is available at https://molssi.github.io/QCManyBody/

Authors

  • Asem Alenaizan, @alenaizan, original Psi4 implementations of vmfc Hessians, multi-level, and embedded point charges
  • Lori A. Burns, @loriab, ManyBody QCSchema and high-level interface
  • Benjamin P. Pritchard, @bennybp, core interface and QCArchive integration
  • Daniel G. A. Smith, @dgasmith, original Psi4 implementations of nocp, cp, and vmfc single-level e/g/H and distributed driver integration

Citation doi

The journal article reference describing QCManyBody is:

L. A. Burns, C. D. Sherrill, B. P. Pritchard, "QCManyBody: A Flexible Implementation of the Many-Body Expansion", J. Chem. Phys. 161(15) 152501 (2024).

Demonstration

An example of the core and high-level interfaces can be found in test_examples with directions in tests/README.

Owner

  • Name: The Molecular Science Software Institute
  • Login: MolSSI
  • Kind: organization
  • Email: info@molssi.org

A nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists. [MolSSI]

Citation (CITATION.cff) 

# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!

cff-version: 1.2.0
title: QCManyBody
message: >-
  Intermolecular many-body expansion with QCArchive
  integration
type: software
authors:
  - given-names: Asem
    family-names: Alenaizan
    affiliation: >-
      Chemistry Department, King Fahd University of
      Petroleum and Minerals
    orcid: 'https://orcid.org/0000-0002-0871-664X'
  - given-names: "Lori A."
    family-names: Burns
    affiliation: >-
      Center for Computational Molecular Science and
      Technology, Georgia Institute of Technology
    orcid: 'https://orcid.org/0000-0003-2852-5864'
  - given-names: "Benjamin P."
    family-names: Pritchard
    affiliation: The Molecular Sciences Software Institute
    orcid: 'https://orcid.org/0000-0003-2136-0606'
  - given-names: "Daniel G. A."
    family-names: Smith
    affiliation: The Molecular Sciences Software Institute
    orcid: 'https://orcid.org/0000-0001-8626-0900'
identifiers:
  - type: url
    value: 'https://github.com/MolSSI/QCManyBody'
    description: Software Repository
  - type: doi
    value: 10.1063/5.0231843
    description: JCP article
repository-code: 'https://github.com/MolSSI/QCManyBody'
url: 'https://molssi.github.io/QCManyBody/'
repository-artifact: 'https://anaconda.org/conda-forge/qcmanybody/files'
keywords:
  - quantum-chemistry
  - many-body-expansion
  - mbe
  - schema
license: BSD-3-Clause
version: 0.5.1
date-released: '2025-06-14'
preferred-citation:
  type: article
  authors:
  - family-names: "Lori A."
    given-names: "Burns"
    orcid: "https://orcid.org/0000-0003-2852-5864"
  - family-names: "C. David"
    given-names: "Sherrill"
    orcid: "https://orcid.org/0000-0002-5570-7666"
  - family-names: "Benjamin P."
    given-names: "Pritchard"
    orcid: "https://orcid.org/0000-0003-2136-0606"
  doi: "10.1063/5.0231843"
  journal: "The Journal of Chemical Physics"
  month: 10
  start: 152501
  title: "QCManyBody: A flexible implementation of the many-body expansion"
  issue: 15
  volume: 161
  year: 2024

GitHub Events

Total
  • Release event: 2
  • Watch event: 1
  • Delete event: 1
  • Push event: 16
  • Pull request event: 6
  • Create event: 4
Last Year
  • Release event: 2
  • Watch event: 1
  • Delete event: 1
  • Push event: 16
  • Pull request event: 6
  • Create event: 4

Issues and Pull Requests

Last synced: 10 months ago

All Time
  • Total issues: 0
  • Total pull requests: 4
  • Average time to close issues: N/A
  • Average time to close pull requests: 29 minutes
  • Total issue authors: 0
  • Total pull request authors: 1
  • Average comments per issue: 0
  • Average comments per pull request: 0.0
  • Merged pull requests: 2
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 0
  • Pull requests: 4
  • Average time to close issues: N/A
  • Average time to close pull requests: 29 minutes
  • Issue authors: 0
  • Pull request authors: 1
  • Average comments per issue: 0
  • Average comments per pull request: 0.0
  • Merged pull requests: 2
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
Pull Request Authors
  • loriab (35)
  • bennybp (3)
Top Labels
Issue Labels
Pull Request Labels

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 104 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 0
  • Total versions: 7
  • Total maintainers: 2
pypi.org: qcmanybody

QCManyBody

  • Versions: 7
  • Dependent Packages: 0
  • Dependent Repositories: 0
  • Downloads: 104 Last month
Rankings
Dependent packages count: 9.5%
Average: 36.0%
Dependent repos count: 62.6%
Maintainers (2)
bennybp loriab
Last synced: 10 months ago

Dependencies

.github/workflows/ci.yml actions
  • JamesIves/github-pages-deploy-action 4.1.1 composite
  • actions/checkout v4 composite
  • actions/checkout v3 composite
  • codecov/codecov-action v3 composite
  • conda-incubator/setup-miniconda v3 composite
  • conda-incubator/setup-miniconda v2 composite
pyproject.toml pypi
  • qcelemental *
  • qcengine *