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aiida-nwchemex

AiiDA plugin for NWChemEx

https://github.com/microsoft/aiida-nwchemex

Science Score: 31.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ○
    codemeta.json file
  • ○
    .zenodo.json file
  • ✓
    DOI references
    Found 2 DOI reference(s) in README
  • ○
    Academic publication links
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (11.6%) to scientific vocabulary
Last synced: 10 months ago · JSON representation ·

Repository

AiiDA plugin for NWChemEx

Basic Info
  • Host: GitHub
  • Owner: microsoft
  • License: mit
  • Language: Python
  • Default Branch: main
  • Size: 43 KB
Statistics
  • Stars: 3
  • Watchers: 5
  • Forks: 1
  • Open Issues: 1
  • Releases: 0
Created over 3 years ago · Last pushed over 3 years ago
Metadata Files
Readme License Code of conduct Citation Security

README.md

Build Status Coverage Status

aiida-nwchemex

An AiiDA plugin for the NWChemEx package.

An earlier version of this plugin was used in the preprint https://doi.org/10.48550/arXiv.2211.14688 (see CITATION).

Contents

  • the aiida_nwchemex package provides basic input/output handling for NWChemEx in AiiDA
  • the aiida_nwchemex_cc package contains a coupled-cluster workflow that relies on aiida_nwchemex

Contributing

This project welcomes contributions and suggestions. Most contributions require you to agree to a Contributor License Agreement (CLA) declaring that you have the right to, and actually do, grant us the rights to use your contribution. For details, visit https://cla.opensource.microsoft.com.

When you submit a pull request, a CLA bot will automatically determine whether you need to provide a CLA and decorate the PR appropriately (e.g., status check, comment). Simply follow the instructions provided by the bot. You will only need to do this once across all repos using our CLA.

This project has adopted the Microsoft Open Source Code of Conduct. For more information see the Code of Conduct FAQ or contact opencode@microsoft.com with any additional questions or comments.

Trademarks

This project may contain trademarks or logos for projects, products, or services. Authorized use of Microsoft trademarks or logos is subject to and must follow Microsoft's Trademark & Brand Guidelines. Use of Microsoft trademarks or logos in modified versions of this project must not cause confusion or imply Microsoft sponsorship. Any use of third-party trademarks or logos are subject to those third-party's policies.

Owner

  • Name: Microsoft
  • Login: microsoft
  • Kind: organization
  • Email: opensource@microsoft.com
  • Location: Redmond, WA

Open source projects and samples from Microsoft

Citation (CITATION) 

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "Talirz"
  given-names: "Leopold"
  orcid: "https://orcid.org/0000-0002-1524-5903"
- family-names: "Wecker"
  given-names: "Dave"
title: "aiida-nwchemex"
version: 0.1.0a
# doi: 10.5281/zenodo.1234
date-released: 2023-01-23
url: "https://github.com/microsoft/aiida-nwchemex"
preferred-citation:
  type: article
  authors:
  - family-names: "Unsleber"
    given-names: "Jan P."
    orcid: "https://orcid.org/ 0000-0003-3465-5788"
  - family-names: "Liu"
    given-names: "Hongbin"
    orcid: "https://orcid.org/0000-0001-9011-1182"
  - family-names: "Talirz"
    given-names: "Leopold"
    orcid: "https://orcid.org/0000-0002-1524-5903t commit "
  - family-names: "Weymuth"
    given-names: "Thomas"
    orcid: "https://orcid.org/0000-0001-7102-7022"
  - family-names: "Mörchen"
    given-names: "Maximilian"
    orcid: "https://orcid.org/0000-0002-7467-5719"
  - family-names: "Grofe"
    given-names: "Adam"
    orcid: "https://orcid.org/0000-0002-8531-4396"
  - family-names: "Wecker"
    given-names: "Dave"
  - family-names: "Stein"
    given-names: "Christopher J."
    orcid: "https://orcid.org/0000-0003-2050-4866"
  - family-names: "Panyala"
    given-names: "Ajay"
    orcid: "https://orcid.org/0000-0002-0846-3347"
  - family-names: "Peng"
    given-names: "Bo"
    orcid: "https://orcid.org/0000-0002-4226-7294"
  - family-names: "Kowalski"
    given-names: "Karol"
    orcid: "https://orcid.org/0000-0001-6357-785X"
  - family-names: "Troyer"
    given-names: "Matthias"
    orcid: "https://orcid.org/0000-0002-1469-9444"
  - family-names: "Reiher"
    given-names: "Markus"
    orcid: "https://orcid.org/"
  - family-names: ""
    given-names: ""
    orcid: "https://orcid.org/0000-0002-9508-
1565"
  doi: 10.48550/arXiv.2211.14688
  journal: "arXiV"
  title: "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation"
  year: 2022

GitHub Events

Total
  • Issues event: 1
Last Year
  • Issues event: 1

Dependencies

.github/workflows/ci.yml actions
  • actions/checkout v3 composite
  • actions/setup-python v3 composite
  • postgres 10 docker
  • rabbitmq latest docker
.github/workflows/publish-on-pypi.yml actions
  • actions/checkout v3 composite
  • actions/setup-python v1 composite
pyproject.toml pypi
  • aiida-core >=2,<3
  • aiida-nwchem *
  • attrs *
  • basis_set_exchange *
  • cclib ~=1.7
  • frozendict *
  • importlib-metadata >=4.3
  • voluptuous *