molden2qmc | molden to Casino input converter

by Konjkov Python Version: Current License: No License

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

kandi X-RAY | molden2qmc Summary

molden2qmc is a Python library. molden2qmc has no bugs, it has no vulnerabilities and it has low support. However molden2qmc build file is not available. You can download it from GitHub.

molden format file to Casino gwfn.data file format converter. This python script is used to create qwfn.data file which used for input in the CASINO program. The gwfn.data file contains molecular geometry and molecular orbitals expanded in a Gaussian basis set. In general any file that confirms MOLDEN specification can be used, but different quantum chemistry code not always fully comply with the required specifications, in such cases, the script corrects these discrepancies.

Support

Quality

Security

License

Reuse

Support

molden2qmc has a low active ecosystem.

It has 5 star(s) with 6 fork(s). There are 2 watchers for this library.

It had no major release in the last 6 months.

There are 1 open issues and 2 have been closed. On average issues are closed in 24 days. There are 1 open pull requests and 0 closed requests.

It has a neutral sentiment in the developer community.

The latest version of molden2qmc is current.

Quality

molden2qmc has no bugs reported.

Security

molden2qmc has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.

License

molden2qmc does not have a standard license declared.

Check the repository for any license declaration and review the terms closely.

Without a license, all rights are reserved, and you cannot use the library in your applications.

Reuse

molden2qmc releases are not available. You will need to build from source code and install.

molden2qmc has no build file. You will be need to create the build yourself to build the component from source.

Top functions reviewed by kandi - BETA

kandi has reviewed molden2qmc and discovered the below as its top functions. This is intended to give you an instant insight into molden2qmc implemented functionality, and help decide if they suit your requirements.

Parse the output
Calculate the parity parity of the given values
Calculate promotion parity
Set the parity of the detector
Convert mo_matrix to mo_matrix
Compute the m dependent factor
Normalize the covariance coefficient
Convert from spherical coordinates to spherical coordinates
molden
Return a list of section lines
Set molden_cartesian
Converts the atoms in atom_list to atoms
Calculate the m_independent factor
Compute the total fractional part of a list of primitives
Write WFN to file f
Write a gwfn file
Convenience function for molden
Returns a floating point number
Convert atom list to radians
Fact2
The nelec
Return True if the orbital block is restricted
Compute correlation
Convenience function for molden
Write the correlation matrix
Return the nelec

Get all kandi verified functions for this library.

molden2qmc Key Features

No Key Features are available at this moment for molden2qmc.

molden2qmc Examples and Code Snippets

No Code Snippets are available at this moment for molden2qmc.

Community Discussions

No Community Discussions are available at this moment for molden2qmc.Refer to stack overflow page for discussions.

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

Vulnerabilities

No vulnerabilities reported

Install molden2qmc

You can download it from GitHub.
You can use molden2qmc 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: