[h5md-user] Periodic and non-periodic boundary conditions

[Peter Colberg]

Hi all,

How should we store the boundary conditions of a cuboid/triclinic box?

  trajectory
   \-- group1
        \-- box
             +-- type
             +-- periodic

The periodic boundary conditions could be attached to the “box” group
as a D-dimensional attribute “periodic” of integer type, where each
element indicates whether the dimension is periodic (non-zero value)
or non-periodic (zero). Note that HDF5 does not support booleans [1].

[1] http://www.hdfgroup.org/hdf5-quest.html#bool

Does this scheme cover all possible boundary conditions in your simulations?

Peter