Python Code

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The shnitsel-tools package has parsers for trajectories output by SHARC, Newton-X and PyRAI²MD, which directly read the data into an xarray.Dataset. In addition to the storage, computation and interoperability offered by xarray itself, shnitsel-tools offers a variety of domain-specific functionality. The aim is to provide users with convenient data structures and versatile, composable functions that can be tersely combined to create workflows tailored to the peculiarities of each project. The package also provides some ready-made visualizations to help with filtration and interpretation.

Code

Data Structure and Workflow

The SHNITSEL data is stored in xarray format, using xarray.Dataset objects for efficient handling of multidimensional data. Key dimensions include electronic states, couplings, atoms, and time frames for dynamic data. The dataset is scalable and compatible with large datasets, stored in NetCDF4 format within HDF5 for optimal performance. Tools for data processing, visualization, and integration into machine learning workflows are provided by the shnitsel Python package:

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