Open hmacdope opened 3 weeks ago
Good to know, perhaps we should just mention it in the docs for any LAMMPS users. We could also make the error message be clearer.
Reading through the H5MD Units spec
The datasets of any H5MD element that have a physical dimension may carry an attribute unit to indicate the physical unit of the respective data.
it is a may so LAMMPS is adhering to the standard.
Expected behavior
We are not necessarily doing anything wrong, but just notifying people that we cannot read H5MD files produced by LAMMPS out of the box. LAMMPS does not use the
units
tag in the H5MD spec, meaning you must specifyconvert_units=False
Code to reproduce the behaviour
Have the following in LAMMPS input file
whereas the below will work,
The resulting system will have units of whatever LAMMPS unit style you chose.
Current version of MDAnalysis
2.8.0dev0