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Describe the bug lipyphilic.transformations.nojump can't be used with triclinic systems - it always raises a ValueError because the system is triclinic, even if the lipyphilic.transformations.triclinic_to_orthorhombic is used first.
Traceback (most recent call last):
File "<string>", line 3, in <module>
File "/Users/paul/git/lipyphilic/src/lipyphilic/transformations.py", line 197, in __init__
raise ValueError("nojump requires an orthorhombic box. Please use the on-the-fly "
ValueError: nojump requires an orthorhombic box. Please use the on-the-fly transformation :class:`lipyphilic.transformations.triclinic_to_orthorhombic` before calling nojump
Additional context
Which version of lipyphilic are you using?
0.10
Which version of Python are you using?
3.10
The text was updated successfully, but these errors were encountered:
There are a few issues with this transformation (see also #113), and now that there is an implementation in MDAnalysis I will remove the one in lipyphilic and recommend people to use MDAnalysis.transformations.NoJump instead.
Describe the bug
lipyphilic.transformations.nojump
can't be used with triclinic systems - it always raises aValueError
because the system is triclinic, even if thelipyphilic.transformations.triclinic_to_orthorhombic
is used first.To Reproduce
Expected behaviour
No error is raised.
Actual behaviour
The following error is raised:
Additional context
0.10
3.10
The text was updated successfully, but these errors were encountered: