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@lan496 lan496 commented Nov 26, 2022

Add benchmark script python/test/test_benchmark.py, which calls get_symmetry_dataset for all cells in python/test/data. This benchmark is not performed as default (--benchmark-skip).

Here is an example of the benchmarking:

pytest --benchmark-only --benchmark-columns=mean,stddev -s -v test/test_benchmark.py
test/test_benchmark.py::test_get_symmetry_dataset Benchmark get_symmetry_dataset on 784 structures
PASSED
----- benchmark 'space-group': 1 tests -----
Name (time in s)                Mean  StdDev
--------------------------------------------
test_get_symmetry_dataset     1.9893  0.0296
--------------------------------------------

The following changes are also added though they do not relate to the issue directly:

  • Add extra_require for pytest: pip install -e .[testing]
  • Fix typo in myst setting
  • Add developer docs for benchmark: doc/development/performance.md
  • Format layer-group implementation (accidentally)

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Codecov Report

Base: 85.57% // Head: 85.34% // Decreases project coverage by -0.23% ⚠️

Coverage data is based on head (e52afc0) compared to base (c9fad81).
Patch has no changes to coverable lines.

Additional details and impacted files
@@             Coverage Diff             @@
##           develop     #207      +/-   ##
===========================================
- Coverage    85.57%   85.34%   -0.24%     
===========================================
  Files           17       18       +1     
  Lines         1352     1358       +6     
===========================================
+ Hits          1157     1159       +2     
- Misses         195      199       +4     
Impacted Files Coverage Δ
test/vasp.py 83.07% <0.00%> (-9.24%) ⬇️
setup.py 0.00% <0.00%> (ø)
spglib/spglib.py 80.78% <0.00%> (ø)
test/test_benchmark.py 53.84% <0.00%> (ø)
test/conftest.py 93.67% <0.00%> (+8.14%) ⬆️
test/test_layergroup.py 100.00% <0.00%> (+13.33%) ⬆️

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@lan496 lan496 requested a review from atztogo November 26, 2022 11:19
@atztogo
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atztogo commented Nov 26, 2022

@lan496, thanks for your these works. I confirmed the benchmark works. I read through the files changed. Thanks for improvements for non-benchmark stuff, too. pytest-benchmark was new to me. I have nothing to say than LGTM.

@lan496 lan496 merged commit 2b06c29 into spglib:develop Nov 26, 2022
@lan496 lan496 deleted the perf branch November 26, 2022 14:04
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3 participants