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hemelb-codes / hemelb

A high performance parallel lattice-Boltzmann code for large scale fluid flow in complex geometries
GNU Lesser General Public License v3.0
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Design C++ API for H5MD #560

Open garymacindoe opened 9 years ago

garymacindoe commented 9 years ago

H5MD is a specification for an output format used for storing results from molecular dynamics simulations. It describes the layout (groups/datasets and attributes) within an HDF5 file.

The API needs to support MPI.

garymacindoe commented 9 years ago

Python has an H5MD implementation that seems to have a sane design (there is a C implementation by the same author which doesn't). It wraps the pyh5 library which in turn wraps HDF5 (using the C interface so it supports MPI-IO). I intend to do the same here (implement H5MD for C++ directly over the C interface for HDF5) but it will be a lot of work to wrap the C interface directly rather than using the C++ API.