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Open Source Science

https://github.com/aiidateam/aiida-nwchem

AiiDA plugin for NWChem

https://github.com/aiidateam/aiida-nwchem

Science Score: 23.0%

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

  • ○
    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ○
    .zenodo.json file
  • ○
    DOI references
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    1 of 9 committers (11.1%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (7.2%) to scientific vocabulary

Keywords from Contributors

aiida computational-science data-provenance provenance scheduler ssh workflow-engine workflows quantum-espresso common-workflows
Last synced: 11 months ago · JSON representation

Repository

AiiDA plugin for NWChem

Basic Info
  • Host: GitHub
  • Owner: aiidateam
  • License: mit
  • Language: Python
  • Default Branch: main
  • Size: 216 KB
Statistics
  • Stars: 3
  • Watchers: 6
  • Forks: 6
  • Open Issues: 6
  • Releases: 2
Created almost 9 years ago · Last pushed almost 3 years ago
Metadata Files
Readme Changelog License

README.md

aiida-nwchem

AiiDA-NWChem is the AiiDA plugin for the NWChem code.

The plugin provides support for the following calculation tasks: - energy - optimize - freq

...using these theory types: - scf - dft - NWPW Band - NWPW PSPW - TCE

Compatibility matrix

The matrix below shows the versions of aiida-core and Python with which the plugin is compatible for various plugin version ranges:

| Plugin | AiiDA | Python | |-|-|-| | v3.0 < v4.0 | Compatibility for v3.0 | PyPI pyversions | | v2.0 < v3.0 | Compatibility for v2.0 | PyPI pyversions |

Documentation

The documentation for this package can be found on Read the Docs at http://aiida-nwchem.readthedocs.io/en/latest/

Acknowledgements

This work is supported by the MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation.

MARVEL

Owner

  • Name: AiiDA team
  • Login: aiidateam
  • Kind: organization

The development team of AiiDA

GitHub Events

Total
  • Watch event: 1
Last Year
  • Watch event: 1

Committers

Last synced: about 1 year ago

All Time
  • Total Commits: 58
  • Total Committers: 9
  • Avg Commits per committer: 6.444
  • Development Distribution Score (DDS): 0.534
Past Year
  • Commits: 0
  • Committers: 0
  • Avg Commits per committer: 0.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
Sebastiaan Huber m****l@s****t 27
Conrad Johnston c****n@g****m 14
Leopold Talirz l****z@g****m 6
asle85 e****s@g****m 3
Giovanni Pizzi g****i@e****h 3
Aliaksandr Yakutovich y****a@g****m 2
Katrin Leinweber 9****r 1
Clark Zhiwen Shi 1****w 1
Leopold Talirz a****z@m****m 1
Committer Domains (Top 20 + Academic)
microsoft.com: 1 epfl.ch: 1 sphuber.net: 1

Issues and Pull Requests

Last synced: 11 months ago

All Time
  • Total issues: 21
  • Total pull requests: 35
  • Average time to close issues: over 1 year
  • Average time to close pull requests: about 2 months
  • Total issue authors: 6
  • Total pull request authors: 8
  • Average comments per issue: 2.24
  • Average comments per pull request: 0.43
  • Merged pull requests: 28
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 0
  • Pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Issue authors: 0
  • Pull request authors: 0
  • Average comments per issue: 0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • ltalirz (4)
  • ConradJohnston (4)
  • sphuber (2)
  • giovannipizzi (1)
  • dgwvfxn (1)
  • francescalb (1)
Pull Request Authors
  • sphuber (9)
  • ltalirz (3)
  • ConradJohnston (3)
  • nkeilbart (2)
  • merkys (2)
  • katrinleinweber (1)
  • Clarkszw (1)
  • yakutovicha (1)
Top Labels
Issue Labels
enhancement (1) question (1)
Pull Request Labels

Packages

  • Total packages: 4
  • Total downloads:
    • pypi 179 last-month
  • Total dependent packages: 5
    (may contain duplicates)
  • Total dependent repositories: 1
    (may contain duplicates)
  • Total versions: 11
  • Total maintainers: 3
pypi.org: aiida-nwchem

The official AiiDA plugin for NWChem

  • Versions: 8
  • Dependent Packages: 2
  • Dependent Repositories: 1
  • Downloads: 179 Last month
Rankings
Dependent packages count: 3.2%
Downloads: 8.5%
Forks count: 13.3%
Average: 14.9%
Dependent repos count: 21.6%
Stargazers count: 27.9%
Maintainers (3)
gio.piz sphuber ConradJohnston
Last synced: 11 months ago
conda-forge.org: aiida-nwchem
  • Versions: 1
  • Dependent Packages: 2
  • Dependent Repositories: 0
Rankings
Dependent packages count: 19.5%
Dependent repos count: 34.0%
Average: 40.4%
Forks count: 49.6%
Stargazers count: 58.4%
Last synced: 11 months ago
conda-forge.org: aiida-nwchem.code
  • Versions: 1
  • Dependent Packages: 1
  • Dependent Repositories: 0
Rankings
Dependent packages count: 28.8%
Dependent repos count: 34.0%
Average: 42.7%
Forks count: 49.6%
Stargazers count: 58.4%
Last synced: 11 months ago
conda-forge.org: aiida-nwchem.meta
  • Versions: 1
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Dependent repos count: 34.0%
Average: 48.3%
Forks count: 49.6%
Dependent packages count: 51.2%
Stargazers count: 58.4%
Last synced: 11 months ago

Dependencies

docs/requirements_for_rtd.txt pypi
  • aiida-core >=0.10.0rc1
  • setuptools >34
.github/workflows/cd.yml actions
  • actions/checkout v2 composite
  • actions/setup-python v2 composite
  • pre-commit/action v2.0.0 composite
  • rabbitmq 3.8.14 docker
.github/workflows/ci.yml actions
  • actions/checkout v2 composite
  • actions/setup-python v2 composite
  • pre-commit/action v2.0.0 composite
  • rabbitmq 3.8.14 docker
pyproject.toml pypi
  • aiida-core [atomic_tools]~=2.0
  • numpy *