alchemiscale
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
Science Score: 77.0%
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 3 DOI reference(s) in README -
✓Academic publication links
Links to: zenodo.org -
✓Committers with academic emails
1 of 8 committers (12.5%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (8.6%) to scientific vocabulary
Keywords
alchemistry
distributed-computing
drug-discovery
Keywords from Contributors
computational-chemistry
molecular-dynamics
chemistry
quantum-chemistry
free-energy-calculations
molecular-simulation
codata
nist
periodic-table
physical-constant
Last synced: 4 months ago
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JSON representation
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Repository
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
Basic Info
- Host: GitHub
- Owner: OpenFreeEnergy
- License: other
- Language: Python
- Default Branch: main
- Homepage: http://alchemiscale.org
- Size: 3.65 MB
Statistics
- Stars: 28
- Watchers: 8
- Forks: 9
- Open Issues: 82
- Releases: 16
Topics
alchemistry
distributed-computing
drug-discovery
Created almost 4 years ago
· Last pushed 4 months ago
Metadata Files
Readme
Changelog
License
Citation
README.md
alchemiscale: a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
Learn more about the project, including how to get involved at: https://alchemiscale.org
alchemiscale logo by Jenke Scheen is marked with CC0 1.0
Owner
- Name: Open Free Energy
- Login: OpenFreeEnergy
- Kind: organization
- Website: https://openfree.energy
- Repositories: 10
- Profile: https://github.com/OpenFreeEnergy
Citation (CITATION.cff)
cff-version: 1.2.0 message: "If you use this software, please cite it as below." authors: - family-names: "Dotson" given-names: "David L." orcid: "https://orcid.org/0000-0001-5879-2942" - family-names: "MacDermott-Opeskin" given-names: "Hugo" orcid: "https://orcid.org/0000-0002-7393-7457" - family-names: "Kenney" given-names: "Ian M." orcid: "https://orcid.org/0000-0002-9749-8866" - family-names: "Alibay" given-names: "Irfan" orcid: "https://orcid.org/0000-0001-5787-9130" - family-names: "Gowers" given-names: "Richard J." orcid: "https://orcid.org/0000-0002-3241-1846" - family-names: "Swenson" given-names: "David W.H." orcid: "https://orcid.org/0000-0001-9922-7923" - family-names: "Pulido" given-names: "Iván J." orcid: "https://orcid.org/0000-0002-7178-8136" - family-names: "Henry" given-names: "Michael M." orcid: "https://orcid.org/0000-0002-3870-9993" - family-names: "Horton" given-names: "Joshua T." orcid: "https://orcid.org/0000-0001-8694-7200" - family-names: "Scheen" given-names: "Jenke" orcid: "https://orcid.org/0000-0001-9781-0445" - family-names: "Wagner" given-names: "Jeffrey" orcid: "https://orcid.org/0000-0001-6448-0873" - family-names: "Chodera" given-names: "John D." orcid: "https://orcid.org/0000-0003-0542-119X" - family-names: "Thompson" given-names: "Matthew W." orcid: "https://orcid.org/0000-0002-1460-3983" - family-names: "Andreev" given-names: "Georgy" orcid: "https://orcid.org/0009-0004-8126-6085" title: "alchemiscale" version: 0.6.0 date-released: 2025-02-18 url: "https://alchemiscale.org/" repository-code: "https://github.com/OpenFreeEnergy/alchemiscale" doi: "10.5281/zenodo.14927364"
GitHub Events
Total
- Create event: 32
- Release event: 5
- Issues event: 57
- Watch event: 5
- Delete event: 24
- Issue comment event: 131
- Push event: 165
- Gollum event: 1
- Pull request review comment event: 66
- Pull request review event: 95
- Pull request event: 76
- Fork event: 2
Last Year
- Create event: 32
- Release event: 5
- Issues event: 57
- Watch event: 5
- Delete event: 24
- Issue comment event: 131
- Push event: 165
- Gollum event: 1
- Pull request review comment event: 66
- Pull request review event: 95
- Pull request event: 76
- Fork event: 2
Committers
Last synced: 5 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| David Dotson | d****l@g****m | 715 |
| Ian Kenney | i****y@g****m | 191 |
| hmacdope | h****t@g****m | 128 |
| Mike Henry | 1****y | 38 |
| David W.H. Swenson | d****n@o****o | 17 |
| LilDojd | y****r@p****m | 6 |
| Levi Naden | l****n@v****u | 3 |
| Matthew W. Thompson | m****n@p****m | 3 |
Issues and Pull Requests
Last synced: 4 months ago
All Time
- Total issues: 135
- Total pull requests: 142
- Average time to close issues: 5 months
- Average time to close pull requests: about 1 month
- Total issue authors: 16
- Total pull request authors: 9
- Average comments per issue: 1.38
- Average comments per pull request: 2.85
- Merged pull requests: 115
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 34
- Pull requests: 71
- Average time to close issues: about 1 month
- Average time to close pull requests: 9 days
- Issue authors: 7
- Pull request authors: 5
- Average comments per issue: 0.62
- Average comments per pull request: 1.73
- Merged pull requests: 54
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- dotsdl (70)
- hmacdope (11)
- jchodera (6)
- ianmkenney (5)
- mikemhenry (5)
- jthorton (2)
- mrshirts (2)
- IAlibay (2)
- LilDojd (2)
- richardjgowers (2)
- JenkeScheen (2)
- jeff231li (1)
- j-wags (1)
- atravitz (1)
- ijpulidos (1)
Pull Request Authors
- dotsdl (65)
- ianmkenney (37)
- hmacdope (18)
- mikemhenry (17)
- LilDojd (8)
- atravitz (3)
- dwhswenson (3)
- mattwthompson (2)
- Lnaden (1)
Top Labels
Issue Labels
user-story (13)
documentation (12)
component-statestore (8)
component-user-api (8)
enhancement (7)
component-compute-api (6)
security (6)
deployment (5)
bug (5)
component-user-client (5)
component-compute-client (4)
component-compute-service (4)
component-objectstore (3)
performance (3)
component-cli (3)
good first issue (2)
optimization (1)
feature-autoscaling (1)
component-strategist (1)
question (1)
Pull Request Labels
component-statestore (4)
component-cli (2)
component-compute-api (1)
component-compute-service (1)
component-objectstore (1)
component-compute-client (1)
documentation (1)
component-user-client (1)
Packages
- Total packages: 1
-
Total downloads:
- pypi 124 last-month
- Total dependent packages: 0
- Total dependent repositories: 1
- Total versions: 14
- Total maintainers: 1
pypi.org: alchemiscale
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
- Homepage: https://github.com/OpenFreeEnergy/alchemiscale
- Documentation: https://alchemiscale.readthedocs.io/
- License: MIT
-
Latest release: 0.6.1
published 10 months ago
Rankings
Dependent packages count: 10.1%
Forks count: 12.5%
Stargazers count: 15.2%
Average: 16.2%
Dependent repos count: 21.5%
Downloads: 21.6%
Maintainers (1)
Last synced:
4 months ago
Dependencies
.github/workflows/ci-integration.yml
actions
- actions/checkout v2 composite
- codecov/codecov-action v2 composite
- conda-incubator/setup-miniconda v2 composite
.github/workflows/black.yml
actions
- actions/checkout v2 composite
.github/workflows/deploy-conda-envs.yml
actions
- actions/checkout v2 composite
- conda-incubator/setup-miniconda v2 composite
- softprops/turnstyle v1 composite
.github/workflows/deploy-docker.yml
actions
- actions/checkout v3 composite
- docker/build-push-action v4 composite
- docker/login-action f054a8b539a109f9f41c372932f1ae047eff08c9 composite
- docker/metadata-action 98669ae865ea3cffbcbaa878cf57c20bbf1c6c38 composite
docker/alchemiscale-compute/Dockerfile
docker
- mambaorg/micromamba 1.4.1 build
docker/alchemiscale-server/Dockerfile
docker
- mambaorg/micromamba 1.4.1 build
docker/alchemiscale-server/docker-compose.yml
docker
- ${ALCHEMISCALE_DOCKER_IMAGE ?err}
- ${NEO4J_DOCKER_IMAGE -neo4j
- traefik v2.9
pyproject.toml
pypi