DisorderNML | optical properties of off-stoichiometric materials

by NewMaterialsLab Python Version: Current License: GPL-3.0

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kandi X-RAY | DisorderNML Summary

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

DisorderNML is an application to explore the strcutural, electronic and optical properties of off-stoichiometric materials combined with SOD (and VASP outputs. First, you need to use SOD to create all possible atoms distribution in supercells. Then, VASP needs to be used to fully optimize the supercells (CalcXX/Opt) and calculate their optoelectronic properties (CalcXX/DOS). usage: DisorderedLab.py [-h] [-m MODE] [-b RDF_BIN] [-x RDF_MAX] [-A RDF_INDEXA] [-B RDF_INDEXB] MasterFile Temp positional arguments: MasterFile File containing all the OUTSOD files. Temp Temperature. Units: Kelvin. optional arguments: -h, --help show this help message and exit -m MODE, --mode MODE Property to be calculated: dos, optics or rdf. -b RDF_BIN, --rdf_bin RDF_BIN Bin width for the rdf. Units: Angstrom -x RDF_MAX, --rdf_max RDF_MAX Maximun distance to be explored by the rdf. Units: Angstrom -A RDF_INDEXA, --rdf_indexA RDF_INDEXA Element 1 index for rdf -B RDF_INDEXB, --rdf_indexB RDF_INDEXB Element 2 index for rdf. You can contact J. J. Plata for more information or reporting bugs at: jplata@us.es.

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Support

DisorderNML 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.

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

It has a neutral sentiment in the developer community.

The latest version of DisorderNML is current.

Quality

DisorderNML has no bugs reported.

Security

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

License

DisorderNML is licensed under the GPL-3.0 License. This license is Strong Copyleft.

Strong Copyleft licenses enforce sharing, and you can use them when creating open source projects.

Reuse

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

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

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DisorderNML Key Features

No Key Features are available at this moment for DisorderNML.

DisorderNML Examples and Code Snippets

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Community Discussions

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Vulnerabilities

No vulnerabilities reported

Install DisorderNML

You can download it from GitHub.
You can use DisorderNML 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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