MDAnalysis example - #1470
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reverted the changes from Ang to Angstrom present in this PR as they were causing issues and are out the scope of this PR! |
alexhroom
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can't get this to run. firstly write_H5MD complains about the lack of creator name and email, but when that's fixed I get:
Traceback (most recent call last):
File "/workspaces/MDMCv0.2_pilot/examples/mdanal.py", line 36, in <module>
u = mda.Universe(topology_file_name, fn, format="h5md", topology_format='config',
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/MDAnalysis/core/universe.py", line 436, in __init__
self.load_new(coordinates, format=format, in_memory=in_memory,
File "/usr/local/lib/python3.12/site-packages/MDAnalysis/core/universe.py", line 665, in load_new
self.trajectory = reader(filename, format=format, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/MDAnalysis/lib/util.py", line 2701, in wrapper
return func(self, *args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/MDAnalysis/coordinates/H5MD.py", line 450, in __init__
if self._particle_group['box'].attrs['dimension'] != 3:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^
File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
File "h5py/_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
File "/usr/local/lib/python3.12/site-packages/h5py/_hl/attrs.py", line 56, in __getitem__
attr = h5a.open(self._id, self._e(name))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
File "h5py/_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
File "h5py/h5a.pyx", line 80, in h5py.h5a.open
KeyError: "Unable to synchronously open attribute (can't locate attribute: 'dimension')"
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Description of work
A full example of how MDMC can be used to work with MDAnalysis