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DFT-MD trajectory visualization for CASUS OpenDay

This is a visualization script/project to visualize a DFT-MD trajectory for the CASUS Open Day using scenery scenery. The gradle configuration of this project was created using the minimal example provided by the scenery developers.

Description

The main class of the project resides in src/main/kotlin/graphics/scenery/DFTMDVisualizationCASUSOpenDay.kt, while the Gradle build configuration is specified in build.gradle.kts. This visualization is intended to be used with electronic density cube files from a trajectory of a Beryllium super cell with 128 atoms at the melting point (1560 K). The data set can be provided if desired - the reason I am not hosting it is purely due to size limitations. If you are interested, I'll gladly work with you to give you access to it. The data path are hard coded into the file. If you want to run the file, make sure to change the paths beforehand.

Building and running

On the command line, the project can be built by running

./gradlew build

The resulting application, consisting of the single class DFTMDVisualizationCASUSOpenDay can then be run via

./gradlew run

Of course, the Gradle project defined in build.gradle.kts can also be imported into an IDE such as IntelliJ.

License

DFTMDVisualizationCASUSOpenDay is distributed under a Simplified BSD License; for the full text of the license, see LICENSE.txt.

For the list of ImageJ developers and contributors, see the parent POM.