avogadro
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Science Score: 67.0%
This score indicates how likely this project is to be science-related based on various indicators:
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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 2 DOI reference(s) in README -
○Academic publication links
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✓Committers with academic emails
15 of 217 committers (6.9%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (15.0%) to scientific vocabulary
Keywords
Keywords from Contributors
Repository
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Basic Info
- Host: GitHub
- Owner: OpenChemistry
- License: bsd-3-clause
- Language: C++
- Default Branch: master
- Homepage: https://two.avogadro.cc/
- Size: 76.5 MB
Statistics
- Stars: 552
- Watchers: 24
- Forks: 203
- Open Issues: 150
- Releases: 0
Topics
Metadata Files
README.md
Avogadro 2
Introduction
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, education, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
Core features and goals of the Avogadro project include:
- Open-source, distributed under the liberal 3-clause BSD license
- Cross-platform, with builds on Linux, Mac OS X and Windows
- An intuitive interface designed to be useful to the whole community
- Fast and efficient, embracing the latest technologies
- Extensible, making extensive use of a plugin architecture
- Flexible, supporting a range of chemical data formats and packages
Avogadro 2 began as a rewrite of the original Avogadro 1.x, which is now unsupported. The successor is faster, better, much more stable, and more featureful. A final couple of features yet to be ported will be implemented by the time of the 2.0 release, but in the meantime Avogadro 2 already has much new functionality of its own.
Avogadro's codebase is split across a libraries repository and an application repository. The new code architecture provides a high-performance rendering engine, modern code development, and significantly improved speed and stability.
Avogadro is being developed as part of the Open Chemistry project by an open community, which was started at Kitware as an open-source community project.
Installing
For the most up-to-date experience use the nightly builds prepared by GitHub actions for:
We also maintain a
beta Flatpak
for Linux that is updated with the lastest changes every week or two.
For full releases and an overview of all available ways to obtain Avogadro see the overview on the Avogadro website.
Binaries and the source code for each release can be found on the GitHub releases page.
If you would like to build from source we recommend that you follow our build guide.
User guide
Our user documentation can be found on the Avogadro website, as well as a brief guide to getting started.
Contributing
We welcome all kinds of contributions as a community project, from bug reports, feature suggestions, language translations, Python plugins, and C++ code development.
Our project uses the standard GitHub pull request process for code review and integration. Please check our contribution guide for more details on developing and contributing to the project. The GitHub issue tracker can be used to report bugs, make feature requests, etc. Our API is documented online with updated documentation generated nightly.
To introduce yourself, ask for help, or general discussion, we welcome everyone to our forum
Contributors Hall of Fame:
Owner
- Name: Open Chemistry
- Login: OpenChemistry
- Kind: organization
- Location: Global
- Website: https://openchemistry.org/
- Repositories: 57
- Profile: https://github.com/OpenChemistry
Permissively licensed cross-platform tools that provide applications for computational chemistry, materials science, and related areas.
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: Avogadro
message: >-
Please cite this software using the metadata from
'preferred-citation'.
type: software
authors:
- given-names: Marcus
family-names: Hanwell
orcid: 'https://orcid.org/0000-0002-5851-5272'
- given-names: Geoffrey
family-names: Hutchison
affiliation: University of Pittsburgh
orcid: 'https://orcid.org/0000-0002-1757-1980'
identifiers:
- type: doi
value: 10.1186/1758-2946-4-17
description: Avogadro Paper
- type: doi
value: 10.1186/1758-2946-5-25
description: Avogadro2 Chemical Markup Language
repository-code: 'https://github.com/openchemistry/avogadrolibs'
url: 'https://two.avogadro.cc/'
abstract: >-
Avogadro is an advanced molecule editor and
visualizer designed for cross-platform use in
computational chemistry, molecular modeling,
bioinformatics, materials science, and related
areas. It offers flexible high quality rendering
and a powerful plugin architecture.
keywords:
- open source
- cheminformatics
- computational chemistry
- scientific visualization
- open chemistry
- open science
- OpenGL
license: BSD-3-Clause
Committers
Last synced: 6 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| Geoff Hutchison | g****n@g****m | 1,045 |
| Marcus D. Hanwell | m****l@k****m | 616 |
| Eisuke Kawashima | e****e@g****m | 580 |
| LibreTranslate | n****e@w****g | 273 |
| Weblate Translation Memory | n****y@w****g | 242 |
| Norwid Behrnd | n****d@y****m | 231 |
| David C. Lonie | d****e@k****m | 205 |
| Milo Ivir | m****l@m****e | 144 |
| Patrick Avery | p****y@b****u | 120 |
| Aritz Erkiaga | a****3@g****m | 86 |
| Matthew J. Milner | m****3@p****e | 84 |
| Chris Harris | c****s@k****m | 81 |
| Hosted Weblate | h****d@w****g | 80 |
| badarsh2 | b****2@g****m | 58 |
| Temuri Doghonadze | t****e@g****m | 56 |
| ovari | o****3@z****m | 46 |
| gallegonovato | f****o@h****s | 44 |
| Ethan Pavolik | e****2@p****u | 35 |
| simmon | s****n@n****m | 33 |
| Eisuke Kawashima | e****m | 30 |
| Alejandro Díaz-Moscoso | a****o@c****s | 24 |
| Eric Brown | b****n@b****u | 23 |
| Marc Prat Masó | m****o@e****u | 23 |
| Translator | k****b@t****o | 22 |
| Anna Malinovskaia | t****t@g****m | 21 |
| Sanjeed Schamnad | s****3@g****m | 21 |
| Perminder | p****9@g****m | 21 |
| dependabot[bot] | 4****] | 20 |
| Kyle Lutz | k****z@k****m | 19 |
| Remus-Gabriel Chelu | r****u@d****g | 17 |
| and 187 more... | ||
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 4 months ago
All Time
- Total issues: 291
- Total pull requests: 971
- Average time to close issues: 10 months
- Average time to close pull requests: 12 days
- Total issue authors: 88
- Total pull request authors: 44
- Average comments per issue: 2.98
- Average comments per pull request: 2.44
- Merged pull requests: 774
- Bot issues: 1
- Bot pull requests: 84
Past Year
- Issues: 108
- Pull requests: 598
- Average time to close issues: 28 days
- Average time to close pull requests: 4 days
- Issue authors: 44
- Pull request authors: 21
- Average comments per issue: 1.39
- Average comments per pull request: 2.11
- Merged pull requests: 470
- Bot issues: 0
- Bot pull requests: 44
Top Authors
Issue Authors
- ghutchis (95)
- matterhorn103 (37)
- e-kwsm (15)
- drew-parsons (10)
- nbehrnd (8)
- samuelpsmith (6)
- TiborGY (6)
- yurivict (5)
- secretkontributer (4)
- kevinsmia1939 (3)
- cryos (3)
- stanpapa (3)
- weblate (3)
- kjellarne-tech (3)
- perminder-17 (3)
Pull Request Authors
- ghutchis (454)
- weblate (220)
- github-actions[bot] (59)
- matterhorn103 (51)
- e-kwsm (45)
- dependabot[bot] (23)
- cryos (21)
- perminder-17 (21)
- secretkontributer (6)
- Surajjalpun2002 (5)
- vinayakjeet (4)
- TactfulDeity (4)
- peach280 (4)
- pillose (3)
- pskowronskiTDx (3)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
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Total downloads:
- pypi 500 last-month
- Total dependent packages: 0
- Total dependent repositories: 4
- Total versions: 11
- Total maintainers: 3
pypi.org: avogadro
Avogadro provides analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
- Homepage: https://github.com/OpenChemistry/avogadrolibs
- Documentation: https://two.avogadro.cc
- License: BSD
-
Latest release: 1.98.1
published about 2 years ago
Rankings
Maintainers (3)
Funding
- https://github.com/sponsors/OpenChemistry
Dependencies
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