GoodVibes | Calculate quasi-harmonic free energies

by patonlab Python Version: v3.2 License: MIT

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kandi X-RAY | GoodVibes Summary

GoodVibes is a Python library. GoodVibes has no bugs, it has no vulnerabilities, it has build file available, it has a Permissive License and it has low support. You can download it from GitHub.

[DOI] GoodVibes is a Python program to compute thermochemical data from one or a series of electronic structure calculations. It has been used since 2015 by several groups, primarily to correct the poor description of low frequency vibrations by the rigid-rotor harmonic oscillator treatment. The current version includes thermochemistry at variable temperature/concentration, various quasi-harmonic entropy and enthalpy schemes, automated detection of frequency scaling factors, D3-dispersion corrections calculations, Boltzmann averaging, duplicate conformer detection, automated tabulation and plotting of energy profiles, and error checking. Developed by [Robert Paton] [Ignacio Funes-Ardoiz] and members of the [Paton Research Group, Colorado State] [Guilian Luchini] [Juan V. Alegre-Requena] and [Yanfei Guan] . Integration with Travis CI testing by [Jaime Rodríguez-Guerra] with additions from Guilian Luchini.

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GoodVibes has a low active ecosystem.

It has 103 star(s) with 43 fork(s). There are 13 watchers for this library.

It had no major release in the last 12 months.

There are 5 open issues and 40 have been closed. On average issues are closed in 125 days. There are 1 open pull requests and 0 closed requests.

It has a neutral sentiment in the developer community.

The latest version of GoodVibes is v3.2

Quality

GoodVibes has no bugs reported.

Security

GoodVibes has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.

License

GoodVibes is licensed under the MIT License. This license is Permissive.

Permissive licenses have the least restrictions, and you can use them in most projects.

Reuse

GoodVibes releases are available to install and integrate.

Build file is available. You can build the component from source.

Installation instructions are not available. Examples and code snippets are available.

Top functions reviewed by kandi - BETA

kandi has reviewed GoodVibes and discovered the below as its top functions. This is intended to give you an instant insight into GoodVibes implemented functionality, and help decide if they suit your requirements.

Command line entry point .
Initialize the model .
Perform the checks .
Parse the SCF data file .
Plot reaction profile .
Reads the initial setup .
Calculate selectivity .
Run cosmo_rs_rs .
Parse sp . cp file
Calculate Boltzmann factors .

Get all kandi verified functions for this library.

GoodVibes Key Features

No Key Features are available at this moment for GoodVibes.

GoodVibes Examples and Code Snippets

No Code Snippets are available at this moment for GoodVibes.

Community Discussions

No Community Discussions are available at this moment for GoodVibes.Refer to stack overflow page for discussions.

Community Discussions, Code Snippets contain sources that include Stack Exchange Network

Vulnerabilities

No vulnerabilities reported

Install GoodVibes

You can download it from GitHub.
You can use GoodVibes like any standard Python library. You will need to make sure that you have a development environment consisting of a Python distribution including header files, a compiler, pip, and git installed. Make sure that your pip, setuptools, and wheel are up to date. When using pip it is generally recommended to install packages in a virtual environment to avoid changes to the system.

Support

For any new features, suggestions and bugs create an issue on GitHub. If you have any questions check and ask questions on community page Stack Overflow .

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