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amepproject / amep

The Active Matter Evaluation Package (AMEP) - a Python library for the analysis of particle-based and continuum simulation data of soft and active matter systems
https://amepproject.de/
GNU General Public License v3.0
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FRQ: chemfiles reader. #13

Open hechtprojects opened 3 months ago

hechtprojects commented 3 months ago

Proposed new feature or change:

To enable the loading of various simulation data formats, AMEP should provide a new reader class based on the Chemfiles Python library (https://chemfiles.org/). This new reader class should be implemented as ChemfilesReader in the module amep.reader. It should convert the loaded data to the .h5amep format.

hechtprojects commented 1 month ago

Focus on a reader for GROMACS data first.