Can use a coordinates file in addition to the structure file + small improvements #111
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- Segment: fixes design issue that allowed Segment to be initialized with wrong sequence - SegmentRead: validates number_of_atoms - InventoryRead: validates total_number_of_atoms
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A structure file (.gro, .pdb) contains coordinates. What kind of files do you have in mind? |
- Raises IOError from MDAnalysis error when MDAnalysis.Universe raises - Raises MDAnalysis.exceptions.NoDataError when no coordinates have been read - Minor refactoring
benoistlaurent
changed the title
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@benoistlaurent could you see why the CI had failed? |
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Thanks @benoistlaurent |
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Includes cli refactoring as well