cluster_embedded_model | A tools to build the cluster embedded model for MOLCAS

by jingslaw Python Version: Current License: No License

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kandi X-RAY | cluster_embedded_model Summary

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

A tools to build the cluster embedded model for MOLCAS. This is a new version for TOMOLCAS program, which fixed some bugs and give some new physical considerations when constructe the model. There are 4 scripts and the last one is the main program to build the cluster embedded model. The program noticed as 1-3 give some judgement when use choose the parameters in program 4: the radius of cluster and the total sphere should be approperiate, otherwise extremly mistake will be caused in MOLCAS calculation by wrong structure or not correct electric potential on defect ions. Thanks to Pylada package again, the tools to deal with the strucuture from VASP file are mainly from this package. However, as I tried, Pylada can not be correctly set up in WINDOWS system. So if you want use the program in WINDOWS, just use the tools in method file.

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cluster_embedded_model has a low active ecosystem.

It has 0 star(s) with 0 fork(s). There are 1 watchers for this library.

It had no major release in the last 6 months.

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

It has a neutral sentiment in the developer community.

The latest version of cluster_embedded_model is current.

Quality

cluster_embedded_model has no bugs reported.

Security

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

License

cluster_embedded_model does not have a standard license declared.

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

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

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

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cluster_embedded_model Key Features

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cluster_embedded_model Examples and Code Snippets

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Vulnerabilities

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Install cluster_embedded_model

You can download it from GitHub.
You can use cluster_embedded_model 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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