pyQRC | Quick Reaction Coordinate using Python

by patonlab Python Version: v1.0.3 License: MIT

X-Ray Key Features Code Snippets(3)Community Discussions Vulnerabilities Install Support

kandi X-RAY | pyQRC Summary

pyQRC is a Python library. pyQRC 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.

qrc is an abbreviation of quick reaction coordinate. this provides a quick alternative to irc (intrisic reaction coordinate) calculations. this was first described by silva and goodman.1 the original code was developed in java for jaguar output files. this python version works for gaussian ouput files. the program will read a gaussian frequency calculation and will create a new input file which has been projcted from the final coordinates along the hessian eigenvector with a negative force constant. the magnitude of displacement can be adjusted on the command line. by default the projection will be in a positive sense (in relation to the imaginary normal mode) and the level of theory in

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pyQRC has a low active ecosystem.

It has 13 star(s) with 7 fork(s). There are 3 watchers for this library.

It had no major release in the last 12 months.

There are 0 open issues and 1 have been closed. There are no pull requests.

It has a neutral sentiment in the developer community.

The latest version of pyQRC is v1.0.3

Quality

pyQRC has no bugs reported.

Security

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

License

pyQRC 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

pyQRC 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.

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pyQRC Key Features

No Key Features are available at this moment for pyQRC.

pyQRC Examples and Code Snippets

Example 3

Python

Lines of Code : 2

License : Permissive (MIT)

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python -m pyqrc planar_chex.log --nproc 4 --freqnum 1 --name mode1
python -m pyqrc planar_chex.log --nproc 4 --freqnum 3 --name mode3

Example 2

Python

Lines of Code : 2

License : Permissive (MIT)

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python -m pyqrc claisen_ts.log --nproc 4 --mem 8GB --amp 0.3 --name QRCF
python -m pyqrc claisen_ts.log --nproc 4 --mem 8GB --amp -0.3 --name QRCR

default

Python

Lines of Code : 1

License : Permissive (MIT)

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python -m pyqrc [--amp AMPLITUDE] [--nproc N] [--mem NGB] [--name APPEND] [--route 'B3LYP/6-31G*'] [-v] [--auto] [--freqnum INT]

Community Discussions

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

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

Vulnerabilities

No vulnerabilities reported

Install pyQRC

You can download it from GitHub.
You can use pyQRC 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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