Kinisot | Compute Kinetic Isotope Effects using the Bigeleisen-Mayer

by bobbypaton Python Version: v1.0 License: MIT

X-Ray Key Features Code Snippets Community Discussions Vulnerabilities Install Support

kandi X-RAY | Kinisot Summary

Kinisot is a Python library. Kinisot 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.

a python program to compute kinetic isotope effects from two gaussian output files, one of which is a ground state and the other a transition state. it is developed by robert paton at colorado state university. this is a python version of kinisot, inspired by the fortran version originally written by henry rzepa. this version does not require parameter files to run and allows easy manipulation of temperature and vibrational scaling factors. the level of theory and basis set are detected from in the output files and the program will attempt to assign the appropriate scaling factor based on data from the truhlar group. isotopic substitutions are to be specified by the command line, such that separate computations with gaussian are

Support

Quality

Security

License

Reuse

Support

Kinisot has a low active ecosystem.

It has 11 star(s) with 4 fork(s). There are 3 watchers for this library.

It had no major release in the last 12 months.

Kinisot has no issues reported. There are no pull requests.

It has a neutral sentiment in the developer community.

The latest version of Kinisot is v1.0

Quality

Kinisot has 0 bugs and 0 code smells.

Security

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

Kinisot code analysis shows 0 unresolved vulnerabilities.

There are 0 security hotspots that need review.

License

Kinisot 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

Kinisot 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.

It has 177 lines of code, 5 functions and 2 files.

It has high code complexity. Code complexity directly impacts maintainability of the code.

Top functions reviewed by kandi - BETA

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

Calculates the Hessian Hessian matrix from a G09 file .
Calculate the product factor .
Calculates the ZPE factor .
Return the level of the level of theory .
Check if a molecule is linear .
Calculate the excitation factor .
Write a message to the log .
Logs a message .

Get all kandi verified functions for this library.

Kinisot Key Features

No Key Features are available at this moment for Kinisot.

Kinisot Examples and Code Snippets

No Code Snippets are available at this moment for Kinisot.

Community Discussions

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

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

Vulnerabilities

No vulnerabilities reported

Install Kinisot

You can download it from GitHub.
You can use Kinisot 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 .

Find more information at: