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glotzerlab / gsd

Read and write GSD files for use with HOOMD-blue.
http://gsd.readthedocs.io
BSD 2-Clause "Simplified" License
25 stars 7 forks source link

reduced precision #343

Closed EliasZirdehi closed 6 months ago

EliasZirdehi commented 6 months ago

Description

I would like to suggest a new feature to the 'GSD' format which makes users able to choose a lower precision when saving the stored data. This would be useful for the vary large trajectories as the required disk space is reduced. Then the precision used when saving the trajectory could also be written in the file so that one can read it when opening it.

Proposed solution

As far as I know, 'XTC' is the lowest-precision format. I think adding a similar level of precision makes the 'GSD' format perfect, in particular, for the biomolecular community taking advantage of hoomd-blue.

Additional context

No response

joaander commented 6 months ago

GSD is not XTC. Feel free to contribute a XTC writer to HOOMD-blue if you would like it to write that file format.