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Improve code portability #5020

Merged
merged 7 commits into from
Jan 17, 2025
Merged

Improve code portability #5020

merged 7 commits into from
Jan 17, 2025

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jngrad
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@jngrad jngrad commented Dec 17, 2024 •
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Description of changes:

  • upgrade to latest waLBerla version and most recent pystencils/lbmpy/sympy releases
    • rewrite codegen pipeline to support multiple pystencils versions
  • bugfixes:
    • remove sources of NaN, float overflow, and most float underflow
    • copy all waLBerla shared objects to the installation directory
    • add prefix to waLBerla and Caliper shared objects to avoid name clashes
  • new feature: floating point exceptions instrumentation for x86 and Armv8
  • run CI on Apple M1 (virtual machine, ARM 64bit architecture)
  • give fine control over Clang-Tidy diagnostics for each CMake target

@jngrad
Remove sources of undefined behavior
81e05cc 
Avoid generating NaN values. Avoid calling virtual functions during
construction or destruction. Address various Clang-Tidy diagnostics.
Remove standard library features deprecated in C++26. Adjust test
tolerances for ARM 64bit architectures. Reduce sources of underflow.
@jngrad
Modernize codegen pipeline
92988b2
@jngrad
Bump version requirements
e21f3b7 
Bump waLBerla, codegen, Caliper dependencies to the latest releases.
Add partial support for pystencils 2.0. Regenerate waLBerla kernels.
Migrate GitHub Actions to fast, ARM-compatible macOS runners.
@jngrad
Custom Clang-Tidy diagnostics for each CMake target
f87aa66
@jngrad
Floating-point exceptions instrumentation
36d3537
@jngrad jngrad marked this pull request as ready for review December 18, 2024 01:05
@jngrad jngrad added this to the ESPResSo 4.3.0 milestone Dec 18, 2024
@jngrad jngrad requested a review from reinaual December 18, 2024 01:07
@reinaual reinaual mentioned this pull request Jan 13, 2025
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reinaual
reinaual reviewed Jan 13, 2025
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...etics/generated_kernels/DiffusiveFluxKernelWithElectrostaticThermalized_double_precision.cpp

_data_j[_stride_j_0 + 12 * _stride_j_3] = D * (f_ext_0 * z * (_data_rho[_stride_rho_0] + _data_rho[_stride_rho_1 + _stride_rho_2]) * -2.0 + f_ext_1 * z * (_data_rho[_stride_rho_0] + _data_rho[_stride_rho_1 + _stride_rho_2]) * 2.0 + f_ext_2 * z * (_data_rho[_stride_rho_0] + _data_rho[_stride_rho_1 + _stride_rho_2]) * 2.0 + kT * (_data_rho[_stride_rho_0] - _data_rho[_stride_rho_1 + _stride_rho_2]) * 4.0 - z * (_data_rho[_stride_rho_0] + _data_rho[_stride_rho_1 + _stride_rho_2]) * (-_data_phi[0] + _data_phi[_stride_phi_0 + _stride_phi_1 + _stride_phi_2] - _data_phi[_stride_phi_0 + _stride_phi_2] + _data_phi[_stride_phi_1]) + z * (_data_rho[_stride_rho_0] + _data_rho[_stride_rho_1 + _stride_rho_2]) * (_data_phi[0] - _data_phi[_stride_phi_0 + _stride_phi_1 + _stride_phi_2] + _data_phi[_stride_phi_0 + _stride_phi_1] - _data_phi[_stride_phi_2]) + z * (_data_rho[_stride_rho_0] + _data_rho[_stride_rho_1 + _stride_rho_2]) * (_data_phi[_stride_phi_0 + _stride_phi_1] + _data_phi[_stride_phi_0 + _stride_phi_2] - _data_phi[_stride_phi_1] - _data_phi[_stride_phi_2])) * 0.02351606505734748 * ((1.0) / (kT)) + pow(D * (0.5 * _data_rho[_stride_rho_0] + 0.5 * _data_rho[_stride_rho_1 + _stride_rho_2]), 0.5) * (random_13_0 - 0.5) * 1.5025119784898082;
_data_j[_stride_j_0 + 12 * _stride_j_3] = D * (-f_ext_0 * z * _data_rho[_stride_rho_0] - f_ext_0 * z * _data_rho[_stride_rho_1 + _stride_rho_2] + f_ext_1 * z * _data_rho[_stride_rho_0] + f_ext_1 * z * _data_rho[_stride_rho_1 + _stride_rho_2] + f_ext_2 * z * _data_rho[_stride_rho_0] + f_ext_2 * z * _data_rho[_stride_rho_1 + _stride_rho_2] + kT * -2.0 * _data_rho[_stride_rho_1 + _stride_rho_2] + kT * 2.0 * _data_rho[_stride_rho_0] + z * _data_phi[_stride_phi_0] * _data_rho[_stride_rho_0] + z * _data_phi[_stride_phi_0] * _data_rho[_stride_rho_1 + _stride_rho_2] - z * _data_phi[_stride_phi_1 + _stride_phi_2] * _data_rho[_stride_rho_0] - z * _data_phi[_stride_phi_1 + _stride_phi_2] * _data_rho[_stride_rho_1 + _stride_rho_2]) * 0.04703213011469496 * ((1.0) / (kT)) + pow(D * (0.5 * _data_rho[_stride_rho_0] + 0.5 * _data_rho[_stride_rho_1 + _stride_rho_2]), 0.5) * (random_13_0 - 0.5) * 1.5025119784898082;
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I'm not sure about theses changes, if this new version or the previous version is actually correct. Apparently we lack test-coverage here, so this needs a proper investigation. I opened a ticket #5029 for it.

@jngrad jngrad requested a review from reinaual January 14, 2025 15:45
@jngrad jngrad mentioned this pull request Jan 16, 2025
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reinaual approved these changes Jan 17, 2025
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Besides the EK-Stuff it LGTM

@jngrad jngrad added the automerge Merge with kodiak label Jan 17, 2025
@kodiakhq kodiakhq bot merged commit 74490c0 into espressomd:python Jan 17, 2025
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@jngrad jngrad deleted the bump_requirements branch January 17, 2025 10:44
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automerge Merge with kodiak BugFix CMake CodeQuality dependencies Pull requests that update a dependency file DevOps Improvement New Feature
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