alchemlyb

free-energy library molecular-dynamics python science

Score: 20.891392704126435

Last synced: about 12 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 (over 9 years ago)
Default Branch: master
Last Pushed: 2025-12-15T10:08:17.000Z (about 2 months ago)
Last Synced: 2025-12-21T11:46:01.741Z (about 2 months ago)
Topics: free-energy, library, molecular-dynamics, python, science
Language: Python
Homepage: https://alchemlyb.readthedocs.io
Size: 2.2 MB
Stars: 230
Watchers: 15
Forks: 55
Open Issues: 23
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: 5
Delete event: 5
Discussion event: 2
Fork event: 3
Issue comment event: 37
Issues event: 17
Pull request event: 17
Pull request review comment event: 49
Pull request review event: 47
Push event: 39
Release event: 1
Watch event: 21
Total: 243

Last Year

Create event: 4
Delete event: 5
Discussion event: 2
Fork event: 2
Issue comment event: 28
Issues event: 14
Pull request event: 10
Pull request review comment event: 28
Pull request review event: 22
Push event: 34
Release event: 1
Watch event: 15
Total: 165

Committers metadata

Last synced: about 2 months ago

Total Commits: 368
Total Committers: 24
Avg Commits per committer: 15.333
Development Distribution Score (DDS): 0.693

Commits in past year: 16
Committers in past year: 3
Avg Commits per committer in past year: 5.333
Development Distribution Score (DDS) in past year: 0.375

Name	Email	Commits
Oliver Beckstein	o**t@g**m	113
David Dotson	d**l@g**m	92
Zhiyi Wu	z**u@e**i	81
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	4
Victoria Lim	l**a@g**m	3
brycestx	b**e@s**m	1
Alexander Schlaich	s**h@i**e	1
Irfan Alibay	I****y	1
Isaac Spackman	8****n	1
Jérôme Hénin	h**j@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
helmut carter	7****r	1
hl2500	4****0	1

Issue and Pull Request metadata

Last synced: about 2 months ago

Total issues: 108
Total pull requests: 156
Average time to close issues: 8 months
Average time to close pull requests: 25 days
Total issue authors: 28
Total pull request authors: 19
Average comments per issue: 3.52
Average comments per pull request: 3.49
Merged pull request: 140
Bot issues: 0
Bot pull requests: 0

Past year issues: 6
Past year pull requests: 13
Past year average time to close issues: about 2 months
Past year average time to close pull requests: 15 days
Past year issue authors: 4
Past year pull request authors: 4
Past year average comments per issue: 0.0
Past year average comments per pull request: 1.85
Past year merged pull request: 7
Past year bot issues: 0
Past year bot pull requests: 0

More stats: https://issues.ecosyste.ms/repositories/lookup?url=https://github.com/alchemistry/alchemlyb

Top Issue Authors

orbeckst (35)
xiki-tempula (29)
DrDomenicoMarson (11)
ianmkenney (4)
jaclark5 (3)
davidlmobley (2)
DDGmichigan (2)
dotsdl (2)
schuhmc (1)
josiahbones (1)
evidencebp (1)
ECNUwangjn (1)
danielguion (1)
9527567 (1)
fr-0zt (1)

Top Pull Request Authors

xiki-tempula (75)
orbeckst (28)
DrDomenicoMarson (10)
jaclark5 (10)
jhenin (4)
evidencebp (4)
dotsdl (4)
helmutcarter (3)
ptmerz (2)
yuxuanzhuang (2)
IAlibay (2)
spackman (2)
hl2500 (2)
msoroush (2)
brycestx (2)

Top Issue Labels

docs (13)
paper (11)
CI (11)
AMBER (11)
release (10)
estimators (10)
bug (9)
parsers (8)
help wanted (8)
testing (8)
enhancement (7)
preprocessors (5)
logging (4)
installation (4)
question (3)
workflows (3)
wontfix (3)
NAMD (1)
convergence (1)
visualisation (1)
GROMACS (1)
persistence (1)

Top Pull Request Labels

docs (5)
paper (4)
enhancement (4)
parsers (3)
preprocessors (3)
estimators (2)
release (1)
LAMMPS (1)

Package metadata

Total packages: 2
Total downloads:
- pypi: 194,733 last-month
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 4 months ago)
Last Synced: 2025-12-06T07:09:34.270Z (2 months ago)
Versions: 25
Dependent Packages: 3
Dependent Repositories: 8
Downloads: 194,733 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 over 3 years ago)
Last Synced: 2025-12-01T01:07:52.056Z (2 months ago)
Versions: 3
Dependent Packages: 0
Dependent Repositories: 1
Rankings:
- Dependent repos count: 24.348%
- Forks count: 27.621%
- Stargazers count: 30.266%
- Average: 33.456%
- Dependent packages count: 51.589%

Dependencies

.github/workflows/ci.yaml actions

actions/checkout v3 composite
codecov/codecov-action v3 composite
mamba-org/provision-with-micromamba main composite

.github/workflows/deploy.yaml actions

actions/checkout v3 composite
conda-incubator/setup-miniconda v2 composite
pypa/gh-action-pypi-publish release/v1 composite

setup.py pypi

matplotlib *
numpy *
pandas >=1.4
pymbar >=4
scikit-learn *
scipy *

environment.yml pypi

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