JOSS: https://github.com/alchemistry/alchemlyb
free-energy library molecular-dynamics python science
Score: 22.0104787817052
Last synced: about 6 hours ago
JSON representation
Repository metadata:
the simple alchemistry library
- Host: GitHub
- URL: https://github.com/alchemistry/alchemlyb
- Owner: alchemistry
- License: bsd-3-clause
- Created: 2016-09-20T03:12:12.000Z (almost 10 years ago)
- Default Branch: master
- Last Pushed: 2026-06-01T20:05:13.000Z (2 months ago)
- Last Synced: 2026-07-02T20:29:42.329Z (about 1 month ago)
- Topics: free-energy, library, molecular-dynamics, python, science
- Language: Python
- Homepage: https://alchemlyb.readthedocs.io
- Size: 2.26 MB
- Stars: 241
- Watchers: 15
- Forks: 58
- Open Issues: 24
-
Metadata Files:
- Readme: README.md
- Changelog: CHANGES
- License: LICENSE
- Citation: CITATION.cff
- Authors: AUTHORS
Owner metadata:
- Name: alchemistry.org
- Login: alchemistry
- Email:
- Kind: organization
- Description: Advancing alchemical free energy calculations for small molecule design
- Website: http://alchemistry.org
- Location:
- Twitter:
- Company:
- Icon url: https://avatars.githubusercontent.com/u/19521918?v=4
- Repositories: 8
- Last Synced at: 2024-03-18T19:18:14.213Z
- Profile URL: https://github.com/alchemistry
GitHub Events
Total
- Create event: 6
- Delete event: 6
- Discussion event: 2
- Fork event: 3
- Issue comment event: 47
- Issues event: 17
- Pull request event: 21
- Pull request review comment event: 49
- Pull request review event: 50
- Push event: 47
- Release event: 1
- Watch event: 24
- Total: 273
Last Year
- Create event: 3
- Delete event: 3
- Discussion event: 2
- Issue comment event: 19
- Issues event: 5
- Pull request event: 7
- Pull request review comment event: 8
- Pull request review event: 8
- Push event: 23
- Release event: 1
- Watch event: 5
- Total: 84
Committers metadata
Last synced: 4 days ago
Total Commits: 377
Total Committers: 25
Avg Commits per committer: 15.08
Development Distribution Score (DDS): 0.695
Commits in past year: 19
Committers in past year: 6
Avg Commits per committer in past year: 3.167
Development Distribution Score (DDS) in past year: 0.368
| Name | Commits | |
|---|---|---|
| Oliver Beckstein | o****t@g****m | 115 |
| David Dotson | d****l@g****m | 92 |
| Zhiyi Wu | z****u@e****i | 84 |
| harlor | h****r@w****e | 24 |
| Domenico Marson | d****7@g****m | 11 |
| Ian Kenney | i****y@a****u | 8 |
| shuai | s****5@g****m | 7 |
| Hyungro Lee | h****e@g****m | 6 |
| trje3733 | t****3@c****u | 6 |
| Jennifer A Clark | j****3@g****m | 5 |
| Victoria Lim | l****a@g****m | 3 |
| helmut carter | 7****r | 2 |
| Jérôme Hénin | h****j@g****m | 2 |
| brycestx | b****e@s****m | 1 |
| Alexander Schlaich | s****h@i****e | 1 |
| Irfan Alibay | I****y | 1 |
| Isaac Spackman | 8****n | 1 |
| J Berg | j****9@g****m | 1 |
| Mohammad Soroush Barhaghi | f****4@w****u | 1 |
| Pascal Merz | p****z@m****m | 1 |
| Tom Joseph | t****h | 1 |
| Wei-Tse Hsu | w****1 | 1 |
| Yuxuan Zhuang | y****g@s****u | 1 |
| evidencebp | i****t@g****m | 1 |
| hl2500 | 4****0 | 1 |
Issue and Pull Request metadata
Last synced: about 1 month ago
Total issues: 110
Total pull requests: 162
Average time to close issues: 8 months
Average time to close pull requests: 29 days
Total issue authors: 30
Total pull request authors: 22
Average comments per issue: 3.47
Average comments per pull request: 3.49
Merged pull request: 143
Bot issues: 0
Bot pull requests: 0
Past year issues: 6
Past year pull requests: 9
Past year average time to close issues: 11 days
Past year average time to close pull requests: about 1 month
Past year issue authors: 5
Past year pull request authors: 6
Past year average comments per issue: 0.33
Past year average comments per pull request: 2.56
Past year merged pull request: 3
Past year bot issues: 0
Past year bot pull requests: 0
Top Issue Authors
- orbeckst (35)
- xiki-tempula (29)
- DrDomenicoMarson (11)
- ianmkenney (4)
- jaclark5 (3)
- davidlmobley (2)
- dotsdl (2)
- DDGmichigan (2)
- pallavsen007 (1)
- schuhmc (1)
- josiahbones (1)
- evidencebp (1)
- ECNUwangjn (1)
- danielguion (1)
- 9527567 (1)
Top Pull Request Authors
- xiki-tempula (77)
- orbeckst (28)
- DrDomenicoMarson (10)
- jaclark5 (10)
- jhenin (5)
- evidencebp (4)
- dotsdl (4)
- helmutcarter (3)
- spackman (2)
- ptmerz (2)
- yuxuanzhuang (2)
- IAlibay (2)
- hl2500 (2)
- msoroush (2)
- brycestx (2)
Top Issue Labels
- docs (13)
- paper (11)
- AMBER (11)
- CI (11)
- estimators (10)
- release (10)
- bug (9)
- help wanted (8)
- testing (8)
- parsers (8)
- enhancement (7)
- preprocessors (5)
- logging (4)
- installation (4)
- wontfix (3)
- workflows (3)
- question (3)
- persistence (1)
- convergence (1)
- GROMACS (1)
- NAMD (1)
- visualisation (1)
Top Pull Request Labels
- docs (5)
- paper (4)
- enhancement (4)
- parsers (3)
- preprocessors (3)
- estimators (2)
- LAMMPS (1)
- release (1)
Package metadata
- Total packages: 2
-
Total downloads:
- pypi: 469,397 last-month
- conda: 77,312 total
- Total docker downloads: 93
- Total dependent packages: 3 (may contain duplicates)
- Total dependent repositories: 9 (may contain duplicates)
- Total versions: 28
- Total maintainers: 3
pypi.org: alchemlyb
the simple alchemistry library
- Homepage: https://github.com/alchemistry/alchemlyb
- Documentation: https://alchemlyb.readthedocs.io/
- Licenses: BSD-3-Clause
- Latest release: 2.5.0 (published 10 months ago)
- Last Synced: 2026-08-12T01:32:52.914Z (1 day ago)
- Versions: 25
- Dependent Packages: 3
- Dependent Repositories: 8
- Downloads: 469,397 Last month
- Docker Downloads: 93
-
Rankings:
- Dependent packages count: 2.367%
- Docker downloads count: 3.422%
- Dependent repos count: 5.165%
- Average: 6.08%
- Downloads: 13.368%
- Maintainers (3)
conda-forge.org: alchemlyb
alchemlyb is an open-source Python software package for the analysis of alchemical free energy calculations. Its functionality contains individual composable building blocks for all aspects of a full typical free energy analysis workflow, starting with the extraction of raw data from the output of diverse molecular simulation packages, moving on to data preprocessing tasks such as decorrelation of time series, using various estimators to derive free energy estimates from simulation samples, and finally providing quality analysis tools for data convergence checking and visualization. alchemlyb also contains high-level end-to-end workflows that combine multiple building blocks into a user-friendly analysis pipeline from the initial data input stage to the final results.
- Homepage: https://github.com/alchemistry/alchemlyb
- Licenses: BSD-3-Clause
- Latest release: 1.0.0 (published almost 4 years ago)
- Last Synced: 2026-08-02T02:07:51.724Z (11 days ago)
- Versions: 3
- Dependent Packages: 0
- Dependent Repositories: 1
- Downloads: 77,312 Total
-
Rankings:
- Dependent repos count: 24.348%
- Forks count: 27.621%
- Stargazers count: 30.266%
- Average: 33.456%
- Dependent packages count: 51.589%
Dependencies
- actions/checkout v3 composite
- codecov/codecov-action v3 composite
- mamba-org/provision-with-micromamba main composite
- actions/checkout v3 composite
- conda-incubator/setup-miniconda v2 composite
- pypa/gh-action-pypi-publish release/v1 composite
- matplotlib *
- numpy *
- pandas >=1.4
- pymbar >=4
- scikit-learn *
- scipy *