JOSS: https://github.com/lilyminium/psiresp
atomic-charges molecular-dynamics psi4 python
Score: 14.73233794581285
Last synced: about 16 hours ago
JSON representation
Repository metadata:
RESP with inter- and intra-molecular constraints in Psi4.
- Host: GitHub
- URL: https://github.com/lilyminium/psiresp
- Owner: lilyminium
- License: lgpl-3.0
- Created: 2020-05-13T05:26:57.000Z (about 6 years ago)
- Default Branch: master
- Last Pushed: 2023-05-26T11:19:37.000Z (about 3 years ago)
- Last Synced: 2026-06-11T17:04:36.674Z (11 days ago)
- Topics: atomic-charges, molecular-dynamics, psi4, python
- Language: Python
- Homepage: https://psiresp.readthedocs.io/
- Size: 57.6 MB
- Stars: 32
- Watchers: 1
- Forks: 8
- Open Issues: 14
-
Metadata Files:
- Readme: README.md
- Contributing: .github/CONTRIBUTING.md
- License: LICENSE
- Code of conduct: CODE_OF_CONDUCT.md
Owner metadata:
- Name: Lily Wang
- Login: lilyminium
- Email:
- Kind: user
- Description: 🍜 She/her
- Website:
- Location: Canberra, Australia
- Twitter: lilyminium
- Company: @OpenForceField, @MDAnalysis
- Icon url: https://avatars.githubusercontent.com/u/31115101?u=dd314d1880b4e279231df359eeba8e22e753c394&v=4
- Repositories: 12
- Last Synced at: 2023-03-05T17:29:10.086Z
- Profile URL: https://github.com/lilyminium
GitHub Events
Total
- Fork event: 1
- Issue comment event: 2
- Issues event: 1
- Watch event: 1
- Total: 5
Last Year
- Fork event: 1
- Total: 1
Committers metadata
Last synced: 3 days ago
Total Commits: 81
Total Committers: 1
Avg Commits per committer: 81.0
Development Distribution Score (DDS): 0.0
Commits in past year: 0
Committers in past year: 0
Avg Commits per committer in past year: 0.0
Development Distribution Score (DDS) in past year: 0.0
| Name | Commits | |
|---|---|---|
| Lily Wang | 3****m | 81 |
Issue and Pull Request metadata
Last synced: 15 days ago
Total issues: 40
Total pull requests: 64
Average time to close issues: about 1 month
Average time to close pull requests: 9 days
Total issue authors: 11
Total pull request authors: 1
Average comments per issue: 0.63
Average comments per pull request: 2.89
Merged pull request: 58
Bot issues: 0
Bot pull requests: 0
Past year issues: 1
Past year pull requests: 0
Past year average time to close issues: N/A
Past year average time to close pull requests: N/A
Past year issue authors: 1
Past year pull request authors: 0
Past year average comments per issue: 2.0
Past year average comments per pull request: 0
Past year merged pull request: 0
Past year bot issues: 0
Past year bot pull requests: 0
Top Issue Authors
- lilyminium (26)
- Mino01 (4)
- ptmerz (2)
- EBGU (1)
- zd9999cs (1)
- n-kristovskiy (1)
- hannahbrucemacdonald (1)
- loriab (1)
- vsheg (1)
- eva-not (1)
- wg12385 (1)
Top Pull Request Authors
- lilyminium (64)
Top Issue Labels
- documentation (5)
- technical (2)
- design (2)
- science (1)
Top Pull Request Labels
- release-0.3 (1)
Package metadata
- Total packages: 3
-
Total downloads:
- pypi: 82 last-month
- conda: 54,276 total
- Total docker downloads: 14
- Total dependent packages: 2 (may contain duplicates)
- Total dependent repositories: 1 (may contain duplicates)
- Total versions: 19
- Total maintainers: 1
pypi.org: psiresp
- Homepage:
- Documentation: https://psiresp.readthedocs.io/
- Licenses: LGPLv3
- Latest release: 0.4.2 (published about 4 years ago)
- Last Synced: 2026-06-19T21:02:44.854Z (3 days ago)
- Versions: 9
- Dependent Packages: 1
- Dependent Repositories: 1
- Downloads: 82 Last month
- Docker Downloads: 14
-
Rankings:
- Docker downloads count: 3.647%
- Dependent packages count: 4.71%
- Average: 16.199%
- Dependent repos count: 21.728%
- Downloads: 34.71%
- Maintainers (1)
conda-forge.org: psiresp-base
PsiRESP is a package for calculating atomic partial charges from restrained and unrestrained electrostatic potential fits. The electrostatic potentials can be calculated using QCFractal and Psi4, or provided.
- Homepage: https://github.com/lilyminium/psiresp
- Licenses: LGPL-3.0-or-later
- Latest release: 0.4.2 (published about 4 years ago)
- Last Synced: 2026-03-24T06:03:26.532Z (3 months ago)
- Versions: 5
- Dependent Packages: 1
- Dependent Repositories: 0
- Downloads: 27,443 Total
-
Rankings:
- Dependent packages count: 28.82%
- Dependent repos count: 34.025%
- Average: 39.447%
- Forks count: 46.009%
- Stargazers count: 48.934%
conda-forge.org: psiresp
PsiRESP is a package for calculating atomic partial charges from restrained and unrestrained electrostatic potential fits. The electrostatic potentials can be calculated using QCFractal and Psi4, or provided.
- Homepage: https://github.com/lilyminium/psiresp
- Licenses: LGPL-3.0-or-later
- Latest release: 0.4.2 (published about 4 years ago)
- Last Synced: 2026-03-24T06:03:21.135Z (3 months ago)
- Versions: 5
- Dependent Packages: 0
- Dependent Repositories: 0
- Downloads: 26,833 Total
-
Rankings:
- Dependent repos count: 34.025%
- Average: 45.036%
- Forks count: 46.009%
- Stargazers count: 48.934%
- Dependent packages count: 51.175%
Dependencies
- msgpack-python *
- numpy *
- qcelemental *
- requests *
- scipy >=1.4
- tqdm *
- typing-extensions *
- actions/checkout v2 composite
- codecov/codecov-action v1 composite
- conda-incubator/setup-miniconda v2 composite
- dftd3
- geometric
- h5py <3.2
- intel-openmp !=2019.5
- numpy
- pip
- postgresql >=13.0
- psi4 >=1.3.0
- python
- qcelemental >=0.22.0
- qcengine
- qcfractal >=0.15
- qcfractal-core
- rdkit
- requests
- scipy