View geometric on Snyk Open Source Advisor

Package Health Score

63 / 100

security
Security review needed
popularity
Small
maintenance
Sustainable
community
Sustainable

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Popularity

Small

GitHub Stars: 156
Forks: 67
Contributors: 30

Direct Usage Popularity

Based on project statistics from the GitHub repository for the PyPI package geometric, we found that it has been starred 156 times.

Security

Security review needed

Security and license risk for latest version

Release Date: Jan 24, 2024
Direct Vulnerabilities: 0
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0
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0
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0
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Indirect Vulnerabilities: 0
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0
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0
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0
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License Risk: 0
H
0
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0
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All security vulnerabilities belong to production dependencies of direct and indirect packages.

License

BSD-3-Clause

Security Policy

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Maintenance

Sustainable

Commit Frequency

Open Issues: 17
Open PR: 10
Last Release: 10 months ago
Last Commit: 2 months ago

Further analysis of the maintenance status of geometric based on released PyPI versions cadence, the repository activity, and other data points determined that its maintenance is Sustainable.

We found that geometric demonstrates a positive version release cadence with at least one new version released in the past 12 months.

As a healthy sign for on-going project maintenance, we found that the GitHub repository had at least 1 pull request or issue interacted with by the community.

Community

Sustainable

Readme: Yes
Contributing.md: No
Code of Conduct: No
Contributors: 30
Funding: No

With more than 10 contributors for the geometric repository, this is possibly a sign for a growing and inviting community.

We found a way for you to contribute to the project! Looks like geometric is missing a Code of Conduct.

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Package

Python Versions Compatibility: ==2.7.*, ==3.*

Age: 6 years
Latest Release: 10 months ago
Dependencies: 2 Direct / 3 Total
Versions: 18
Maintainers: 3
Wheels: No

Readme

geomeTRIC

This is a geometry optimization code for molecular structures. The code works by calling external software for the energy and gradient through wrapper functions. Q-Chem, TeraChem, Psi4, Molpro, and Gaussian 09/16 are supported quantum chemistry codes through the command line interface. The PySCF and QCArchive packages also provide interfaces to geomeTRIC for optimization. MM optimizations using OpenMM and Gromacs are also supported through the command line interface.

Documentation is hosted at https://geometric.readthedocs.io/ .

Authors: Lee-Ping Wang, Chenchen Song

Contributors: Yudong Qiu (Psi4 engine, error handling); Daniel G. A. Smith (Testing framework, QCEngine JSON API); Sebastian Lee (Molpro engine); Chaya Stern (Travis, Conda); Qiming Sun (Custom engine); Alberto Gobbi (Batch energy/gradient, logging); Josh Horton (Convergence criteria, Gaussian engine)

Contact Email: leeping@ucdavis.edu

If this code has benefited your research, please support us by citing:

Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with translation and rotation coordinates", J. Chem, Phys. 144, 214108. http://dx.doi.org/10.1063/1.4952956

Quick Help

Package dependencies are: Python 2.7, 3.5+ NumPy, Scipy, NetworkX

To install the code from source, run "python setup.py install". To install the latest release from pip, run "pip install geometric". To install the latest release from conda-forge, run "conda install -c conda-forge geometric".

To execute the geometry optimizer, run "geometric-optimize". Use "-h" to see the list of command line options.

Generally, you will need a .xyz file for the coordinates and one of the supported quantum chemistry software packages installed on your system.

Supported QM packages are: TeraChem, Q-Chem, Molpro, Psi4, and Gaussian 09/16. Supported MM packages are: OpenMM, Gromacs.

Please refer to the example calculations for how to run the code.
The commands to execute the code are contained in "command.sh".

Citation

If this code has benefited your research, please support us by citing our publication:

Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with translation and rotation coordinates", J. Chem, Phys. 144, 214108. DOI: 10.1063/1.4952956

geometric dependencies

networkx six

FAQs

What is geometric?

Geometry optimization for quantum chemistry. Visit Snyk Advisor to see a full health score report for geometric, including popularity, security, maintenance & community analysis.

Is geometric popular?

The python package geometric receives a total of 1,088 weekly downloads. As such, geometric popularity was classified as small. Visit the popularity section on Snyk Advisor to see the full health analysis.

Is geometric well maintained?

We found indications that geometric maintenance is sustainable demonstrating some project activity. We saw a total of 30 open source contributors collaborating on the project. See the full package health analysis to learn more about the package maintenance status.

Is geometric safe to use?

While scanning the latest version of geometric, we found that a security review is needed. A total of 0 vulnerabilities or license issues were detected. See the full security scan results.

Last updated on 22 November-2024, at 10:10 (UTC).

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geometric

Geometry optimization for quantum chemistry For more information about how to use this package see README

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geometric dependencies

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geometric dependencies

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