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timestep #4447

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timestep #4447

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nataliyah123 Feb 3, 2024
f97dd30
timestep not working
nataliyah123 Feb 17, 2024
1af773c
timestep errors _v1
nataliyah123 Feb 17, 2024
2df693b
minor mistakes
nataliyah123 Feb 17, 2024
18696b5
rounding the values as requested
nataliyah123 Feb 20, 2024
198eaf3
some checks
nataliyah123 Feb 21, 2024
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some_changes_v2
nataliyah123 Feb 21, 2024
ac4519b
recompiled timestep.py
nataliyah123 Feb 22, 2024
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Update AUTHORS
nataliyah123 Mar 11, 2024
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Merge branch 'develop' of https://github.com/MDAnalysis/mdanalysis in…
nataliyah123 Mar 11, 2024
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nataliyah123 Mar 11, 2024
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Merge branch 'timestep' of https://github.com/nataliyah123/mdanalysis…
nataliyah123 Mar 11, 2024
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nataliyah123 Mar 12, 2024
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33 changes: 22 additions & 11 deletions package/MDAnalysis/coordinates/timestep.pyx
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Original file line number Diff line number Diff line change
Expand Up @@ -493,20 +493,31 @@ cdef class Timestep:
vectors lengths followed by their respective angle, or as three
triclinic vectors.

>>> ts.dimensions
array([ 13., 14., 15., 90., 90., 90.], dtype=float32)
>>> ts.triclinic_dimensions
array([[ 13., 0., 0.],
[ 0., 14., 0.],
[ 0., 0., 15.]], dtype=float32)
.. testsetup::

>>> import MDAnalysis as mda
>>> from MDAnalysis.tests.datafiles import TPR, XTC
>>> import numpy as np
>>> u = mda.Universe(TPR, XTC)
>>> ts = u.trajectory[0]
Comment on lines +498 to +502
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Based on a similar PR https://github.com/MDAnalysis/mdanalysis/pull/4374/files these lines should be indented to look like

         .. testsetup::
            import MDAnalysis as mda
            from MDAnalysis.tests.datafiles import TPR, XTC
            ...

and I am not 100% sure if >>> should remain.


.. doctest::

>>> print(np.round(ts.dimensions))
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indentation?

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Is rounding really required? It makes for less clear documentation. I'd like to get rid of it if at all possible so that it does not distract from what we are really interested in, namely ts.dimensions. The documentation aspect is more important than the testing...

[80. 80. 80. 60. 60. 90.]
>>> print(np.round(ts.triclinic_dimensions))
[[80. 0. 0.]
[ 0. 80. 0.]
[40. 40. 57.]]

Setting the attribute also works::


.. doctest::

>>> ts.triclinic_dimensions = [[15, 0, 0], [5, 15, 0], [5, 5, 15]]
>>> ts.dimensions
array([ 15. , 15.81138802, 16.58312416, 67.58049774,
72.45159912, 71.56504822], dtype=float32)

>>> print(np.round(ts.dimensions))
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rounding here just gives the wrong output. Find a way to do this without round.

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@orbeckst I am getting this error

autodoc: failed to import module 'hole2' from module 'MDAnalysis.analysis'; the following exception was raised:
No module named 'mdahole2'
make: *** [Makefile:130: doctest] Error 2

I think mdahole2 uses python 3.11 or less I am using 3.12 so I am unable to install mdahole2. please check the error report I have attached in an earlier message. I will make the requested changes once this is resolved

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You might have to install in a Python 3.11 environment for testing. The development version is a work in progress and even though we strive to make it fully usable, this is not always possible until close to a release.

[15. 16. 17. 68. 72. 72.]

See Also
--------
:func:`MDAnalysis.lib.mdamath.triclinic_vectors`
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