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Code maintenance #4562

Merged
merged 11 commits into from
Sep 13, 2022
Merged

Code maintenance #4562

merged 11 commits into from
Sep 13, 2022

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jngrad
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@jngrad jngrad commented Sep 2, 2022 •
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Description of changes:

  • fix non-critical regressions in the testsuite introduced in 4.3-dev
  • reduce runtime of tests that scale with O(N^2) by using slightly less particles or using faster numpy operations
  • skip statistical tests in the macOS CI job to reduce runtime from 1h30 to 1h
  • fix FFT complex residuals check and add an option to disable them to stop the ICC interface test from randomly failing (fixes Test fails on icc_interface #4567)
  • fix parameter range checks in electrostatics and magnetostatic methods, unknown parameters now raise an exception
  • cleanup header includes and feature guards (fixes Tons of feature guards missing #4560)
  • let Gay-Berne kernels take quaternions (fixes The Gay-Berne potential should take quaternions as args #3922)

jngrad added 7 commits August 26, 2022 15:22
@jngrad
core: Include what you use
d4b4107 
Add missing header files for builds with the empty myconfig file.
Re-order header include statements based on which ESPResSo modules
they originate from.
@jngrad
core: Cleanup interface code
63a3389 
Fix small regressions (wrong CRTP, incorrect function argument types)
and use more expressive variable names.
@jngrad
tests: Improve testing
9e3594d 
Fix various regressions, improve docstrings and reduce runtime of
slow tests.
@jngrad
core: Remove redundant feature guards
3a05125
@jngrad
core: Fix broken FFT check
12b1c3a 
Properly check the magnitude of complex residuals. Add a parameter
to disable the check for debugging purposes.
@jngrad
python: Improve long-range parameter checks
39e7e12 
Raise an error when unknown parameters are passed to electrostatic
or magnetostatic methods. Replace `valid_keys()` by the corresponding
script interface method (several `valid_keys()` methods had diverged
and no longer matched with the core). Move some range checks to the
core, make error messages more homogeneous and systematically check
them in the testsuite.
@jngrad
CI: Skip statistical tests on macOS
8151b55
@jngrad jngrad marked this pull request as ready for review September 2, 2022 09:25
@jngrad jngrad requested a review from reinaual September 2, 2022 09:25
@jngrad jngrad mentioned this pull request Sep 8, 2022
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@jngrad jngrad added the automerge Merge with kodiak label Sep 13, 2022
@kodiakhq kodiakhq bot merged commit e25d21c into espressomd:python Sep 13, 2022
@jngrad jngrad deleted the code_maintenance branch September 13, 2022 09:50
jngrad pushed a commit to jngrad/espresso that referenced this pull request Jan 19, 2023
@kodiakhq @jngrad
Code maintenance (espressomd#4562)
aadd283 
Description of changes:
- skip statistical tests in the macOS CI job to reduce runtime from 1h30 to 1h
- cleanup header includes and feature guards (fixes espressomd#4560)
@jngrad jngrad modified the milestones: Espresso 4.2.1, Espresso 4.3.0 Mar 1, 2023
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@reinaual reinaual reinaual approved these changes

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