ARL_Transire | Transire generates and manipulates crystalline interface

by USArmyResearchLab Python Version: release-1.0 License: Non-SPDX

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

kandi X-RAY | ARL_Transire Summary

ARL_Transire is a Python library. ARL_Transire has no bugs, it has no vulnerabilities, it has build file available and it has low support. However ARL_Transire has a Non-SPDX License. You can download it from GitHub.

Transire generates and manipulates crystalline interface structures built on the Atomic Simulation Environment (ASE). A number of search methods are available to minimize the interface energy, including a random walk Markov Chain search and rotations of one slab relative to the other. Energy calculations are performed using CP2K or LAMMPS, and any method available in either can be used for calculating the interface energy. The electron transport properties across the interface can be calculated using the non-equilibrium Green’s function (NEGF) method implemented in ASE (requires CP2K calculation). Transire is Latin for "to cross over" in reference to transport across the interface.

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Support

ARL_Transire has a low active ecosystem.

It has 3 star(s) with 2 fork(s). There are 5 watchers for this library.

It had no major release in the last 12 months.

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

It has a neutral sentiment in the developer community.

The latest version of ARL_Transire is release-1.0

Quality

ARL_Transire has no bugs reported.

Security

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

License

ARL_Transire has a Non-SPDX License.

Non-SPDX licenses can be open source with a non SPDX compliant license, or non open source licenses, and you need to review them closely before use.

Reuse

ARL_Transire 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.

Top functions reviewed by kandi - BETA

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

Perform angle search
Determine angles from input file
Loop over angles
Print text to a file
Write the XYZ file
Read the contents of the input file
Convert string to list
Convert a string to a tuple
Check for errors
Generate a single step
Translates a cut cell
Print coordinates
Prints the counters of the search results
Construct a molecule insert
Center the stack
Shift the center of the molecule
Locate the minimumima of the structure
Calculate the next step
Print the output of the optimization
Return the angle between two vectors
Cut two surfaces
Calculates CP2K
Check if zeros are non - zero
Write the XYZ of an atom
Print text to file
Generate surface surfaces
Compute the energy of the LAM file

Get all kandi verified functions for this library.

ARL_Transire Key Features

No Key Features are available at this moment for ARL_Transire.

ARL_Transire Examples and Code Snippets

No Code Snippets are available at this moment for ARL_Transire.

Community Discussions

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

Vulnerabilities

No vulnerabilities reported

Install ARL_Transire

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