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Open Source Science

https://github.com/molarverse/pqanalysis

PQAnalysis is a API/CLI python package for the analysis of MD simulations

https://github.com/molarverse/pqanalysis

Science Score: 26.0%

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
  • ○
    Academic publication links
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (11.5%) to scientific vocabulary

Keywords

life-science material-science molecular-dynamics theoretical-chemistry
Last synced: 9 months ago · JSON representation

Repository

PQAnalysis is a API/CLI python package for the analysis of MD simulations

Basic Info
Statistics
  • Stars: 6
  • Watchers: 2
  • Forks: 1
  • Open Issues: 17
  • Releases: 19
Topics
life-science material-science molecular-dynamics theoretical-chemistry
Created over 2 years ago · Last pushed about 1 year ago
Metadata Files
Readme Changelog License Code of conduct

README.md

PQAnalysis

CI Docs codecov License: MIT

The main purpose of this package is to provide useful tools for the analysis of the Molecular Dynamics software package PQ. Furthermore, the intent of this package is to enable straightforward implementations of newly developed analysis tools on top of the provided API.

The future development of this package focuses on two main goals. On the one hand the enhancement of the provided analysis tools and extending its API to be compatible with many other different Molecular Dynamics engines. As this project is only a hobby project of the maintainers, any contributions considering enhancement or bug fixes are highly welcomed.

Installation

Install with pip:

pip install pqanalysis

Development

Clone the PQAnalysis GitHub repository and navigate into the directory:

git clone https://github.com/MolarVerse/PQAnalysis.git
cd PQAnalysis

Install with pip:

pip install .

In order to have a nice changelog strategy, please stick to conventional commit definiton. In order to make git accept only valid commit message please make a symlink of the git-hook template .githooks/commit-msg:

ln -s .githooks/commit-msg .git/hooks/

More information on preferred and undesirable commit message will come soon...

Owner

  • Name: In-Silico Chemistry Solutions - ICS
  • Login: MolarVerse
  • Kind: organization

GitHub Events

Total
  • Create event: 7
  • Issues event: 6
  • Release event: 3
  • Watch event: 2
  • Delete event: 7
  • Issue comment event: 33
  • Push event: 49
  • Pull request event: 11
  • Pull request review event: 4
Last Year
  • Create event: 7
  • Issues event: 6
  • Release event: 3
  • Watch event: 2
  • Delete event: 7
  • Issue comment event: 33
  • Push event: 49
  • Pull request event: 11
  • Pull request review event: 4

Issues and Pull Requests

Last synced: 9 months ago

All Time
  • Total issues: 9
  • Total pull requests: 14
  • Average time to close issues: 27 days
  • Average time to close pull requests: about 1 month
  • Total issue authors: 6
  • Total pull request authors: 2
  • Average comments per issue: 1.11
  • Average comments per pull request: 0.86
  • Merged pull requests: 9
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 4
  • Pull requests: 3
  • Average time to close issues: 19 days
  • Average time to close pull requests: 13 days
  • Issue authors: 4
  • Pull request authors: 1
  • Average comments per issue: 0.5
  • Average comments per pull request: 1.33
  • Merged pull requests: 3
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • 97gamjak (14)
  • Lucky-Armin (9)
  • galjos (8)
  • benjibre (3)
  • csav3420 (1)
  • Tyranoix (1)
  • stkroe (1)
Pull Request Authors
  • 97gamjak (42)
  • galjos (19)
  • Lucky-Armin (3)
Top Labels
Issue Labels
feature (13) enhancement (9) bug (7) tests (2) workflow (1) question (1) documentation (1) examples (1)
Pull Request Labels
feature (3) bug (2)

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 93 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 0
  • Total versions: 27
  • Total maintainers: 2
pypi.org: pqanalysis

PQAnalysis is a python package for the analysis of PQ simulations.

  • Versions: 27
  • Dependent Packages: 0
  • Dependent Repositories: 0
  • Downloads: 93 Last month
Rankings
Dependent packages count: 9.9%
Average: 38.8%
Dependent repos count: 67.8%
Maintainers (2)
97gamjak JMGallmetzer
Last synced: 10 months ago

Dependencies

pyproject.toml pypi
.github/workflows/ci.yml actions
  • actions/checkout master composite
  • actions/setup-python master composite
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.github/workflows/docs.yml actions
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  • actions/checkout v3 composite