Science Score: 64.0%
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
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✓Academic publication links
Links to: zenodo.org -
✓Committers with academic emails
5 of 10 committers (50.0%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (5.0%) to scientific vocabulary
Keywords from Contributors
computational-chemistry
quantum-chemistry
chemistry
standards
Last synced: 6 months ago
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JSON representation
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Repository
Dihedral scanner with wavefront propagation
Basic Info
- Host: GitHub
- Owner: lpwgroup
- License: other
- Language: Python
- Default Branch: master
- Homepage: https://torsiondrive.readthedocs.io
- Size: 143 MB
Statistics
- Stars: 33
- Watchers: 7
- Forks: 22
- Open Issues: 7
- Releases: 15
Created about 8 years ago
· Last pushed 10 months ago
Metadata Files
Readme
Changelog
License
Citation
README.md
torsiondrive
Dihedral scanner with wavefront propagation. Please see the Documentation for more information.
Funding Information
The development of this code has been supported in part by the following grants and awards:
NIH Grant R01 AI130684-02
ACS-PRF 58158-DNI6
Owner
- Name: lpwgroup
- Login: lpwgroup
- Kind: organization
- Repositories: 8
- Profile: https://github.com/lpwgroup
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: TorsionDrive
message: >-
If you use this software, please cite it using the
metadata from this file.
type: software
authors:
- given-names: Lee-Ping
family-names: Wang
affiliation: University of California Davis
orcid: 'https://orcid.org/0000-0003-3072-9946'
- given-names: Yudong
family-names: Qiu
orcid: 'https://orcid.org/0000-0003-4345-8356'
repository-code: 'https://github.com/lpwgroup/torsiondrive'
abstract: Dihedral scanner with wavefront propagation.
keywords:
- quantum chemistry
- molecular geometry optimization
- high-throughput computational chemistry
- molecular force-field fitting
license: MIT
version: 1.2.0
date-released: '2025-05-03'
preferred-citation:
type: article
authors:
- family-names: "Yudong"
given-names: "Qiu"
orcid: "https://orcid.org/0000-0003-4345-8356"
- family-names: "Smith"
given-names: "Daniel G. A."
orcid: "https://orcid.org/0000-0001-8626-0900"
- family-names: "Stern"
given-names: "Chaya D."
orcid: "https://orcid.org/0000-0001-6200-3993"
- family-names: "Feng"
given-names: "Mudong"
orcid: "https://orcid.org/0000-0003-1686-0454"
- family-names: "Jang"
given-names: "Hyesu"
orcid: "https://orcid.org/0000-0002-1697-2918"
- family-names: "Wang"
given-names: "Lee-Ping"
orcid: "https://orcid.org/0000-0003-3072-9946"
doi: "10.1063/5.0009232"
journal: "The Journal of Chemical Physics"
month: 6
start: 244116
title: "Driving torsion scans with wavefront propagation"
issue: 24
volume: 152
year: 2020
GitHub Events
Total
- Create event: 1
- Release event: 1
- Issues event: 1
- Watch event: 2
- Issue comment event: 3
- Member event: 3
- Push event: 2
- Gollum event: 3
- Pull request review event: 1
- Pull request event: 2
- Fork event: 2
Last Year
- Create event: 1
- Release event: 1
- Issues event: 1
- Watch event: 2
- Issue comment event: 3
- Member event: 3
- Push event: 2
- Gollum event: 3
- Pull request review event: 1
- Pull request event: 2
- Fork event: 2
Committers
Last synced: almost 3 years ago
Top Committers
| Name | Commits | |
|---|---|---|
| qyd | s****e@g****m | 204 |
| Lee-Ping | l****g@u****u | 24 |
| Daniel Smith | m****n@m****m | 13 |
| jthorton | j****1@g****m | 9 |
| jthorton | J****2@n****k | 6 |
| hyejang | h****g@u****u | 5 |
| Zhiyi Wu | z****u@b****k | 4 |
| David Dotson | d****l@g****m | 1 |
| Mudong Feng | 3****g@u****m | 1 |
| Yudong Qiu | q****u@u****u | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: over 1 year ago
All Time
- Total issues: 32
- Total pull requests: 46
- Average time to close issues: about 1 month
- Average time to close pull requests: about 2 months
- Total issue authors: 10
- Total pull request authors: 11
- Average comments per issue: 1.41
- Average comments per pull request: 2.63
- Merged pull requests: 40
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 2
- Average time to close issues: N/A
- Average time to close pull requests: 5 months
- Issue authors: 0
- Pull request authors: 2
- Average comments per issue: 0
- Average comments per pull request: 0.0
- Merged pull requests: 1
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- yudongqiu (14)
- xiki-tempula (7)
- qasimpars (2)
- slochower (2)
- ChayaSt (2)
- dvolkmer (1)
- leeping (1)
- dgasmith (1)
- j-wags (1)
- tongjh994 (1)
- ss2780 (1)
Pull Request Authors
- yudongqiu (19)
- leeping (8)
- xiki-tempula (6)
- jthorton (3)
- dotsdl (2)
- bennybp (2)
- dgasmith (2)
- jessicaflowers (2)
- loriab (1)
- fengmudong (1)
- ChayaSt (1)
- hyejang (1)
Top Labels
Issue Labels
enhancement (2)
Pull Request Labels
Dependencies
docs/requirements.txt
pypi
- numpydoc *
- sphinx *
- sphinx_rtd_theme *
setup.py
pypi
- geometric >=0.9.7
- numpy >=1.11