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Add a space group string representation, tested #45

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@hakonanes
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@hakonanes hakonanes commented Jul 23, 2020

Signed-off-by: Håkon Wiik Ånes hwaanes@gmail.com

Hi!

I'm one of the developers of the orix Python package (https://github.com/pyxem/orix) for handling crystal orientation mapping data. We're depending on diffpy.structure for storage and handling of unit cell information in our Phase object, and will soon add a space group attribute via your SpaceGroup class to it. It would therefore be nice to have a string representation of SpaceGroup, hence this PR.

Result of this PR:

>>> from diffpy.structure.spacegroupmod import GetSpaceGroup
# Before
>>> print(GetSpaceGroup(229))
<diffpy.structure.spacegroupmod.SpaceGroup object at 0x7f819481a490>
# After
>>> print(GetSpaceGroup(229))
SpaceGroup #229 (Im-3m, Cubic). Symmetry matrices: 96, point sym. matr.: 48

Added:

  • a one-line SpaceGroup.__repr__() detailing space group number, short name, crystal system, number of symmetry matrices and number of point group symmetry matrices
  • a naive test for this method
  • the PyCharm project directory .idea and the htmlcov directory returned by $ coverage html to .gitignore

Tests pass with Python 3.7 and Python 2.7 from Anaconda.

I'll be happy to shorten the string if you find it too long, or change it if you prefer another representation.

@hakonanes
Add a space group string representation, tested
073763d 
Signed-off-by: Håkon Wiik Ånes <hwaanes@gmail.com>
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codecov bot commented Jul 23, 2020 •
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Codecov Report

Merging #45 into master will increase coverage by 0.01%.
The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #45      +/-   ##
==========================================
+ Coverage   95.11%   95.12%   +0.01%     
==========================================
  Files          44       44              
  Lines        5203     5214      +11     
==========================================
+ Hits         4949     4960      +11     
  Misses        254      254
Impacted Files Coverage Δ
src/diffpy/structure/spacegroupmod.py 92.08% <100.00%> (+0.11%) ⬆️
src/diffpy/structure/tests/testspacegroups.py 100.00% <100.00%> (ø)

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sbillinge
sbillinge reviewed Jul 23, 2020
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@hakonanes code looks good. I would like to capture this into docs/changelog if possible. @pavoljuhas is that done automatically here using commit messages (changelog) and scraping docstrings (docs)? We are behind with docs in general, but may as well handle this as well as we can moving forward...

pavoljuhas
pavoljuhas requested changes Jul 24, 2020
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Hi Håkon, Thank you for your contribution. Please remove the change to .gitignore, it should not be mixed up with changes to actual functionality. (You can rebase with the fixup commit I added).

I have also added an empty new section to the CHANGELOG.md.
Can you please add a one-line description of this feature?

@hakonanes
Change SG test syntax as per @pavoljuhas review, add to changelog
6f06258 
Signed-off-by: Håkon Wiik Ånes <hwaanes@gmail.com>
@hakonanes hakonanes requested a review from pavoljuhas July 24, 2020 08:38
pavoljuhas
pavoljuhas reviewed Jul 25, 2020
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I have noticed one more issue in the test, please correct.
Otherwise LGTM, thank you for contributing.

@hakonanes
Recude chance of errors in SpaceGroup repr test
6e99d6b 
Signed-off-by: Håkon Wiik Ånes <hwaanes@gmail.com>
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pavoljuhas commented Jul 28, 2020

@pavoljuhas is that done automatically here using commit messages (changelog) and scraping docstrings (docs)?

No, changelog needs to be updated manually. It is intended for users and should be easy to digest, it would be too noisy if generated from commit strings.

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pavoljuhas commented Jul 28, 2020

Merged as fe4b46b. Thank you!

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hakonanes commented Jul 28, 2020

Great, I hope other orix developers and I can contribute more in the future. Thank you!

@hakonanes hakonanes deleted the spacegroup-representation branch July 28, 2020 11:06
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sbillinge commented Jul 28, 2020 via email

@hakonanes hakonanes mentioned this pull request Jan 21, 2022
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@hakonanes @pavoljuhas @sbillinge