i-pi-dev_archive
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lab-cosmo
Development version of i-PI
We should make sure that eventually there are no unspecific `except` clauses in the code base. We are not fixing all of them now, as they might go during some...
Currently all engine/ objects have an associated input/ object that deals with input and writing the checkpoint file. Perhaps the code would be cleaner and more readable if the input...
The Gromacs text format for trajectories is almost as simple as XYZ but has the additional advantage of containing the box. The specification is here: http://manual.gromacs.org/online/gro.html
While I appreciate the advantages of XML, I don't think it is all that great to work with "by hand". After all, it is not really intended for human consumption....