https://github.com/qubekit/qubekit
Quantum Mechanical Bespoke Force Field Derivation Toolkit
https://github.com/qubekit/qubekit
Keywords
bioinformatics computational-chemistry quantum-chemistry
Keywords from Contributors
chemistry periodic-table mdanalysis molecular-dynamics
Last synced: 11 months ago
JSON representation
Acceptance Criteria
- Revelant topics? true
- External users? true
- Open source license? true
- Active? true
- Fork? false
Repository metadata
Quantum Mechanical Bespoke Force Field Derivation Toolkit
- Host: GitHub
- URL: https://github.com/qubekit/qubekit
- Owner: qubekit
- License: mit
- Created: 2019-04-10T09:17:09.000Z (about 6 years ago)
- Default Branch: main
- Last Pushed: 2024-02-13T21:52:18.000Z (about 1 year ago)
- Last Synced: 2024-05-31T04:24:12.455Z (11 months ago)
- Topics: bioinformatics, computational-chemistry, quantum-chemistry
- Language: Python
- Homepage: https://blogs.ncl.ac.uk/danielcole/qube-force-field/
- Size: 6.73 MB
- Stars: 91
- Watchers: 9
- Forks: 28
- Open Issues: 31
- Releases: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE.txt
- Citation: CITATION.cff
Owner metadata
- Name: qubekit
- Login: qubekit
- Email:
- Kind: organization
- Description:
- Website:
- Location:
- Twitter:
- Company:
- Icon url: https://avatars.githubusercontent.com/u/49477326?v=4
- Repositories: 3
- Last ynced at: 2023-03-08T15:09:37.242Z
- Profile URL: https://github.com/qubekit
GitHub Events
Total
- Fork event: 26
- Create event: 317
- Commit comment event: 1
- Release event: 3
- Issues event: 85
- Watch event: 90
- Delete event: 310
- Member event: 2
- Issue comment event: 332
- Push event: 620
- Pull request review event: 33
- Pull request review comment event: 42
- Pull request event: 632
Last Year
- Create event: 13
- Delete event: 12
- Fork event: 4
- Issue comment event: 59
- Issues event: 19
- Pull request event: 32
- Pull request review comment event: 11
- Pull request review event: 12
- Push event: 43
- Watch event: 18
Committers metadata
Last synced: 12 months ago
Total Commits: 559
Total Committers: 10
Avg Commits per committer: 55.9
Development Distribution Score (DDS): 0.676
Commits in past year: 4
Committers in past year: 1
Avg Commits per committer in past year: 4.0
Development Distribution Score (DDS) in past year: 0.0
| Name | Commits | |
|---|---|---|
| Chris Ringrose | C****2@n****k | 181 |
| CRingrose94 | c****4@g****m | 150 |
| jthorton | J****2@n****k | 85 |
| Josh Horton | J****n@n****k | 83 |
| Chris Ringrose | 4****4 | 33 |
| bieniekmat | b****t@g****m | 11 |
| joshhorton | j****2@n****k | 7 |
| jthorton | j****n@n****k | 4 |
| Mateusz Bieniek | b****z | 4 |
| lgtm-com[bot] | 4****] | 1 |
Committer domains:
Issue and Pull Request metadata
Last synced: 11 months ago
Total issues: 46
Total pull requests: 74
Average time to close issues: 6 months
Average time to close pull requests: 5 days
Total issue authors: 18
Total pull request authors: 6
Average comments per issue: 2.85
Average comments per pull request: 1.27
Merged pull request: 66
Bot issues: 0
Bot pull requests: 1
Past year issues: 10
Past year pull requests: 8
Past year average time to close issues: 3 months
Past year average time to close pull requests: 2 days
Past year issue authors: 5
Past year pull request authors: 4
Past year average comments per issue: 0.6
Past year average comments per pull request: 1.13
Past year merged pull request: 4
Past year bot issues: 0
Past year bot pull requests: 0
Top Issue Authors
- jthorton (14)
- howlfwq (5)
- mkrompiec (5)
- UnWaDo (3)
- entropybit (3)
- bieniekmateusz (2)
- CRingrose94 (2)
- qyuan71 (2)
- yongfengye (1)
- takenbymood (1)
- ph7klw76 (1)
- outburned (1)
- ntBre (1)
- gwenwhite (1)
- dombrowsky (1)
Top Pull Request Authors
- jthorton (60)
- bieniekmateusz (8)
- CRingrose94 (3)
- mattwthompson (1)
- lgtm-com[bot] (1)
- UnWaDo (1)
Top Issue Labels
- documentation (10)
- enhancement (9)
- bug (5)
- help wanted (1)
- question (1)
Top Pull Request Labels
- enhancement (1)
Package metadata
- Total packages: 2
-
Total downloads:
- pypi: 84 last-month
- Total dependent packages: 0 (may contain duplicates)
- Total dependent repositories: 1 (may contain duplicates)
- Total versions: 15
- Total maintainers: 1
pypi.org: qubekit
Quantum mechanical bespoke force field parameter generation
- Homepage: https://github.com/qubekit/QUBEKit
- Documentation: https://qubekit.readthedocs.io/
- Licenses: MIT
- Latest release: 2.6.3 (published over 5 years ago)
- Last Synced: 2024-05-31T04:22:31.973Z (11 months ago)
- Versions: 12
- Dependent Packages: 0
- Dependent Repositories: 1
- Downloads: 84 Last month
-
Rankings:
- Forks count: 7.476%
- Stargazers count: 7.583%
- Dependent packages count: 10.126%
- Average: 14.897%
- Dependent repos count: 21.535%
- Downloads: 27.766%
- Maintainers (1)
conda-forge.org: qubekit
QUBEKit is a Python based force field parameter derivation toolkit. Our aims are to allow users to quickly derive molecular mechanics parameters directly from quantum mechanical calculations.
- Homepage: https://github.com/qubekit/QUBEKit
- Licenses: MIT
- Latest release: 2.1.1 (published about 3 years ago)
- Last Synced: 2024-05-30T04:02:25.456Z (11 months ago)
- Versions: 3
- Dependent Packages: 0
- Dependent Repositories: 0
-
Rankings:
- Forks count: 32.623%
- Dependent repos count: 34.025%
- Stargazers count: 34.095%
- Average: 37.98%
- Dependent packages count: 51.175%
Dependencies
- matplotlib *
- networkx *
- numpy *
- qcelemental *
- qcengine *
- rdkit *
- scipy *
- torsiondrive *
- actions/checkout v2 composite
- codecov/codecov-action v1 composite
- conda-incubator/setup-miniconda v2.1.1 composite
- actions/checkout v2 composite
- actions/setup-python v1 composite
- actions/checkout v3 composite
- github/codeql-action/analyze v2 composite
- github/codeql-action/autobuild v2 composite
- github/codeql-action/init v2 composite
Score: 11.56095343398081