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biobb-cp2k

https://github.com/bioexcel/biobb_cp2k

Science Score: 49.0%

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
    Found .zenodo.json file
  • ✓
    DOI references
    Found 3 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: nature.com, zenodo.org
  • ○
    Committers with academic emails
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (6.9%) to scientific vocabulary
Last synced: 7 months ago · JSON representation

Repository

Basic Info
  • Host: GitHub
  • Owner: bioexcel
  • License: apache-2.0
  • Language: Python
  • Default Branch: master
  • Size: 26.1 MB
Statistics
  • Stars: 1
  • Watchers: 8
  • Forks: 1
  • Open Issues: 0
  • Releases: 0
Created over 3 years ago · Last pushed 8 months ago
Metadata Files
Readme License Citation

README.md

fair-software.eu

biobb_cp2k

Introduction

biobbcp2k is a BioBB category for CP2K QM package. biobbcp2k allows setup and simulation of QM simulations using CP2K QM package. Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools. The latest documentation of this package can be found in our readthedocs site: latest API documentation.

Version

v5.1.0 2025.2

Installation

Using PIP:

Important: PIP only installs the package. All the dependencies must be installed separately. To perform a complete installation, please use ANACONDA or DOCKER.

Using ANACONDA:

Using DOCKER:

  • Installation:

    docker pull quay.io/biocontainers/biobb_cp2k:5.1.0--pyhdfd78af_0

  • Usage:

    docker run quay.io/biocontainers/biobb_cp2k:5.1.0--pyhdfd78af_0

Using SINGULARITY:

MacOS users: it's strongly recommended to avoid Singularity and use Docker as containerization system.

  • Installation:

    singularity pull --name biobb_cp2k.sif https://depot.galaxyproject.org/singularity/biobb_cp2k:5.1.0--pyhdfd78af_0

  • Usage:

    singularity exec biobb_cp2k.sif <command>

The command list and specification can be found at the Command Line documentation.

Copyright & Licensing

This software has been developed in the MMB group at the BSC & IRB for the European BioExcel, funded by the European Commission (EU Horizon Europe 101093290, EU H2020 823830, EU H2020 675728).

Licensed under the Apache License 2.0, see the file LICENSE for details.

Owner

  • Name: BioExcel
  • Login: bioexcel
  • Kind: organization

Center of Excellence for Computational Biomolecular Research

GitHub Events

Total
  • Push event: 40
  • Create event: 1
Last Year
  • Push event: 40
  • Create event: 1

Committers

Last synced: about 3 years ago

All Time
  • Total Commits: 37
  • Total Committers: 2
  • Avg Commits per committer: 18.5
  • Development Distribution Score (DDS): 0.054
Top Committers
Name Email Commits
gbayarri g****i@i****g 35
Adam Hospital Gasch h****l@O****l 2
Committer Domains (Top 20 + Academic)
irbbarcelona.org: 1

Issues and Pull Requests

Last synced: 8 months ago

All Time
  • Total issues: 0
  • Total pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Total issue authors: 0
  • Total 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
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
Pull Request Authors
Top Labels
Issue Labels
Pull Request Labels

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 184 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 0
  • Total versions: 10
  • Total maintainers: 2
pypi.org: biobb-cp2k

Biobb_cp2k is a BioBB category for CP2K QM package.

  • Versions: 10
  • Dependent Packages: 0
  • Dependent Repositories: 0
  • Downloads: 184 Last month
Rankings
Dependent packages count: 6.6%
Downloads: 22.5%
Average: 25.9%
Forks count: 30.5%
Dependent repos count: 30.6%
Stargazers count: 39.1%
Maintainers (2)
andriopau gbayarri
Last synced: 8 months ago

Dependencies

setup.py pypi
  • biobb_common ==3.8.1
.github/workflows/citation.yaml actions
  • actions/checkout v2 composite
.github/workflows/fair-software.yml actions
  • fair-software/howfairis-github-action 0.2.1 composite
.github/workflows/inactive_issues.yml actions
  • actions/stale v5 composite
.github/workflows/linting_and_testing.yml actions
  • JamesIves/github-pages-deploy-action v4 composite
  • actions/checkout v3 composite
  • mamba-org/setup-micromamba v1 composite
biobb_cp2k/docs/requirements.txt pypi
  • recommonmark *
  • sphinx_rtd_theme *
.github/workflows/pr-tests.yml actions
  • actions/checkout v4 composite
  • actions/github-script v6 composite
  • mamba-org/setup-micromamba v2.0.0 composite