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Merged
kodiakhq merged 3 commits into from
Jul 9, 2025
Merged

Improve resilience to precision loss #5109

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7a31550
Relax test tolerances
jngrad Jul 8, 2025
dcd7724
Handle histogram edge cases on ARM hardware
jngrad Jul 9, 2025
38898cd
Fix range limits of profile and RDF observables
jngrad Jul 9, 2025
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3 changes: 3 additions & 0 deletions .github/workflows/push_pull.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -40,6 +40,9 @@ jobs:
build_procs: 3
check_procs: 3
with_ccache: 'true'
with_walberla: 'true'
with_walberla_fft: 'false'
with_walberla_avx: 'false'

debian:
runs-on: ubuntu-latest
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5 changes: 4 additions & 1 deletion maintainer/CI/build_cmake.sh
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Expand Up @@ -132,6 +132,7 @@ set_default_value with_fftw true
set_default_value with_gsl true
set_default_value with_scafacos false
set_default_value with_walberla false
set_default_value with_walberla_fft true
set_default_value with_walberla_avx false
set_default_value with_stokesian_dynamics false
set_default_value test_timeout 500
Expand Down Expand Up @@ -168,7 +169,9 @@ cmake_params="${cmake_params} -D ESPRESSO_BUILD_WITH_STOKESIAN_DYNAMICS=${with_s
cmake_params="${cmake_params} -D ESPRESSO_BUILD_WITH_WALBERLA=${with_walberla}"

if [ "${with_walberla}" = true ]; then
cmake_params="${cmake_params} -D ESPRESSO_BUILD_WITH_WALBERLA_FFT=ON"
if [ "${with_walberla_fft}" = true ]; then
cmake_params="${cmake_params} -D ESPRESSO_BUILD_WITH_WALBERLA_FFT=ON"
fi
if [ "${with_walberla_avx}" = true ]; then
cmake_params="${cmake_params} -D ESPRESSO_BUILD_WITH_WALBERLA_AVX=ON"
fi
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5 changes: 3 additions & 2 deletions src/core/observables/RDF.cpp
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Expand Up @@ -29,6 +29,7 @@
#include <boost/mpi/communicator.hpp>
#include <boost/range/combine.hpp>

#include <algorithm>
#include <cmath>
#include <cstddef>
#include <numbers>
Expand Down Expand Up @@ -71,8 +72,8 @@ RDF::evaluate(boost::mpi::communicator const &comm,
auto const &pos2) {
auto const dist = box_geo.get_mi_vector(pos1, pos2).norm();
if (dist > min_r && dist < max_r) {
auto const ind =
static_cast<int>(std::floor((dist - min_r) * inv_bin_width));
auto ind = static_cast<long>(std::floor((dist - min_r) * inv_bin_width));
ind = std::clamp(ind, 0l, static_cast<long>(n_r_bins) - 1l);
res[ind]++;
}
cnt++;
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128 changes: 64 additions & 64 deletions src/python/espressomd/observables.py
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Expand Up @@ -75,8 +75,8 @@ class CylindricalProfileObservable(ProfileObservable):
Base class for observables that work with cylinder coordinates
"""

def __init__(
self, transform_params=CylindricalTransformationParameters(), **kwargs):
def __init__(self, transform_params=CylindricalTransformationParameters(),
**kwargs):
# Provide default transformation parameters if not user-provided
kwargs['transform_params'] = transform_params
super().__init__(**kwargs)
Expand Down Expand Up @@ -152,17 +152,17 @@ class DensityProfile(ProfileObservable):
n_z_bins : :obj:`int`
Number of bins in ``z`` direction.
min_x : :obj:`float`
Minimum ``x`` to consider.
Minimum ``x`` to consider (inclusive).
min_y : :obj:`float`
Minimum ``y`` to consider.
Minimum ``y`` to consider (inclusive).
min_z : :obj:`float`
Minimum ``z`` to consider.
Minimum ``z`` to consider (inclusive).
max_x : :obj:`float`
Maximum ``x`` to consider.
Maximum ``x`` to consider (exclusive).
max_y : :obj:`float`
Maximum ``y`` to consider.
Maximum ``y`` to consider (exclusive).
max_z : :obj:`float`
Maximum ``z`` to consider.
Maximum ``z`` to consider (exclusive).

Methods
-------
Expand Down Expand Up @@ -218,17 +218,17 @@ class FluxDensityProfile(ProfileObservable):
n_z_bins : :obj:`int`
Number of bins in ``z`` direction.
min_x : :obj:`float`
Minimum ``x`` to consider.
Minimum ``x`` to consider (inclusive).
min_y : :obj:`float`
Minimum ``y`` to consider.
Minimum ``y`` to consider (inclusive).
min_z : :obj:`float`
Minimum ``z`` to consider.
Minimum ``z`` to consider (inclusive).
max_x : :obj:`float`
Maximum ``x`` to consider.
Maximum ``x`` to consider (exclusive).
max_y : :obj:`float`
Maximum ``y`` to consider.
Maximum ``y`` to consider (exclusive).
max_z : :obj:`float`
Maximum ``z`` to consider.
Maximum ``z`` to consider (exclusive).

Methods
-------
Expand Down Expand Up @@ -261,17 +261,17 @@ class ForceDensityProfile(ProfileObservable):
n_z_bins : :obj:`int`
Number of bins in ``z`` direction.
min_x : :obj:`float`
Minimum ``x`` to consider.
Minimum ``x`` to consider (inclusive).
min_y : :obj:`float`
Minimum ``y`` to consider.
Minimum ``y`` to consider (inclusive).
min_z : :obj:`float`
Minimum ``z`` to consider.
Minimum ``z`` to consider (inclusive).
max_x : :obj:`float`
Maximum ``x`` to consider.
Maximum ``x`` to consider (exclusive).
max_y : :obj:`float`
Maximum ``y`` to consider.
Maximum ``y`` to consider (exclusive).
max_z : :obj:`float`
Maximum ``z`` to consider.
Maximum ``z`` to consider (exclusive).

Methods
-------
Expand Down Expand Up @@ -306,17 +306,17 @@ class LBVelocityProfile(ProfileObservable):
n_z_bins : :obj:`int`
Number of bins in ``z`` direction.
min_x : :obj:`float`
Minimum ``x`` to consider.
Minimum ``x`` to consider (inclusive).
min_y : :obj:`float`
Minimum ``y`` to consider.
Minimum ``y`` to consider (inclusive).
min_z : :obj:`float`
Minimum ``z`` to consider.
Minimum ``z`` to consider (inclusive).
max_x : :obj:`float`
Maximum ``x`` to consider.
Maximum ``x`` to consider (exclusive).
max_y : :obj:`float`
Maximum ``y`` to consider.
Maximum ``y`` to consider (exclusive).
max_z : :obj:`float`
Maximum ``z`` to consider.
Maximum ``z`` to consider (exclusive).
sampling_delta_x : :obj:`float`, default=1.0
Spacing for the sampling grid in ``x``-direction.
sampling_delta_y : :obj:`float`, default=1.0
Expand Down Expand Up @@ -866,17 +866,17 @@ class CylindricalDensityProfile(CylindricalProfileObservable):
n_z_bins : :obj:`int`, default = 1
Number of bins in ``z`` direction.
min_r : :obj:`float`, default = 0
Minimum ``r`` to consider.
Minimum ``r`` to consider (inclusive).
min_phi : :obj:`float`, default = :math:`-\\pi`
Minimum ``phi`` to consider. Must be in :math:`[-\\pi,\\pi)`.
Minimum ``phi`` to consider (inclusive). Must be in :math:`[-\\pi,\\pi)`.
min_z : :obj:`float`
Minimum ``z`` to consider.
Minimum ``z`` to consider (inclusive).
max_r : :obj:`float`
Maximum ``r`` to consider.
Maximum ``r`` to consider (exclusive).
max_phi : :obj:`float`, default = :math:`\\pi`
Maximum ``phi`` to consider. Must be in :math:`(-\\pi,\\pi]`.
Maximum ``phi`` to consider (exclusive). Must be in :math:`(-\\pi,\\pi]`.
max_z : :obj:`float`
Maximum ``z`` to consider.
Maximum ``z`` to consider (exclusive).

Methods
-------
Expand Down Expand Up @@ -909,17 +909,17 @@ class CylindricalFluxDensityProfile(CylindricalProfileObservable):
n_z_bins : :obj:`int`, default = 1
Number of bins in ``z`` direction.
min_r : :obj:`float`, default = 0
Minimum ``r`` to consider.
Minimum ``r`` to consider (inclusive).
min_phi : :obj:`float`, default = :math:`-\\pi`
Minimum ``phi`` to consider. Must be in :math:`[-\\pi,\\pi)`.
Minimum ``phi`` to consider (inclusive). Must be in :math:`[-\\pi,\\pi)`.
min_z : :obj:`float`
Minimum ``z`` to consider.
Minimum ``z`` to consider (inclusive).
max_r : :obj:`float`
Maximum ``r`` to consider.
Maximum ``r`` to consider (exclusive).
max_phi : :obj:`float`, default = :math:`\\pi`
Maximum ``phi`` to consider. Must be in :math:`(-\\pi,\\pi]`.
Maximum ``phi`` to consider (exclusive). Must be in :math:`(-\\pi,\\pi]`.
max_z : :obj:`float`
Maximum ``z`` to consider.
Maximum ``z`` to consider (exclusive).

Methods
-------
Expand Down Expand Up @@ -957,17 +957,17 @@ class CylindricalLBFluxDensityProfileAtParticlePositions(
n_z_bins : :obj:`int`, default = 1
Number of bins in ``z`` direction.
min_r : :obj:`float`, default = 0
Minimum ``r`` to consider.
Minimum ``r`` to consider (inclusive).
min_phi : :obj:`float`, default = :math:`-\\pi`
Minimum ``phi`` to consider. Must be in :math:`[-\\pi,\\pi)`.
Minimum ``phi`` to consider (inclusive). Must be in :math:`[-\\pi,\\pi)`.
min_z : :obj:`float`
Minimum ``z`` to consider.
Minimum ``z`` to consider (inclusive).
max_r : :obj:`float`
Maximum ``r`` to consider.
Maximum ``r`` to consider (exclusive).
max_phi : :obj:`float`, default = :math:`\\pi`
Maximum ``phi`` to consider. Must be in :math:`(-\\pi,\\pi]`.
Maximum ``phi`` to consider (exclusive). Must be in :math:`(-\\pi,\\pi]`.
max_z : :obj:`float`
Maximum ``z`` to consider.
Maximum ``z`` to consider (exclusive).

Methods
-------
Expand Down Expand Up @@ -1005,17 +1005,17 @@ class CylindricalLBVelocityProfileAtParticlePositions(
n_z_bins : :obj:`int`, default = 1
Number of bins in ``z`` direction.
min_r : :obj:`float`, default = 0
Minimum ``r`` to consider.
Minimum ``r`` to consider (inclusive).
min_phi : :obj:`float`, default = :math:`-\\pi`
Minimum ``phi`` to consider. Must be in :math:`[-\\pi,\\pi)`.
Minimum ``phi`` to consider (inclusive). Must be in :math:`[-\\pi,\\pi)`.
min_z : :obj:`float`
Minimum ``z`` to consider.
Minimum ``z`` to consider (inclusive).
max_r : :obj:`float`
Maximum ``r`` to consider.
Maximum ``r`` to consider (exclusive).
max_phi : :obj:`float`, default = :math:`\\pi`
Maximum ``phi`` to consider. Must be in :math:`(-\\pi,\\pi]`.
Maximum ``phi`` to consider (exclusive). Must be in :math:`(-\\pi,\\pi]`.
max_z : :obj:`float`
Maximum ``z`` to consider.
Maximum ``z`` to consider (exclusive).

Methods
-------
Expand Down Expand Up @@ -1051,17 +1051,17 @@ class CylindricalVelocityProfile(CylindricalProfileObservable):
n_z_bins : :obj:`int`, default = 1
Number of bins in ``z`` direction.
min_r : :obj:`float`, default = 0
Minimum ``r`` to consider.
Minimum ``r`` to consider (inclusive).
min_phi : :obj:`float`, default = :math:`-\\pi`
Minimum ``phi`` to consider. Must be in :math:`[-\\pi,\\pi)`.
Minimum ``phi`` to consider (inclusive). Must be in :math:`[-\\pi,\\pi)`.
min_z : :obj:`float`
Minimum ``z`` to consider.
Minimum ``z`` to consider (inclusive).
max_r : :obj:`float`
Maximum ``r`` to consider.
Maximum ``r`` to consider (exclusive).
max_phi : :obj:`float`, default = :math:`\\pi`
Maximum ``phi`` to consider. Must be in :math:`(-\\pi,\\pi]`.
Maximum ``phi`` to consider (exclusive). Must be in :math:`(-\\pi,\\pi]`.
max_z : :obj:`float`
Maximum ``z`` to consider.
Maximum ``z`` to consider (exclusive).

Methods
-------
Expand Down Expand Up @@ -1099,17 +1099,17 @@ class CylindricalLBVelocityProfile(CylindricalProfileObservable):
n_z_bins : :obj:`int`, default = 1
Number of bins in ``z`` direction.
min_r : :obj:`float`, default = 0
Minimum ``r`` to consider.
Minimum ``r`` to consider (inclusive).
min_phi : :obj:`float`, default = :math:`-\\pi`
Minimum ``phi`` to consider. Must be in :math:`[-\\pi,\\pi)`.
Minimum ``phi`` to consider (inclusive). Must be in :math:`[-\\pi,\\pi)`.
min_z : :obj:`float`
Minimum ``z`` to consider.
Minimum ``z`` to consider (inclusive).
max_r : :obj:`float`
Maximum ``r`` to consider.
Maximum ``r`` to consider (exclusive).
max_phi : :obj:`float`, default = :math:`\\pi`
Maximum ``phi`` to consider. Must be in :math:`(-\\pi,\\pi]`.
Maximum ``phi`` to consider (exclusive). Must be in :math:`(-\\pi,\\pi]`.
max_z : :obj:`float`
Maximum ``z`` to consider.
Maximum ``z`` to consider (exclusive).
sampling_density : :obj:`float`
Samples per unit volume for the LB velocity interpolation.

Expand Down Expand Up @@ -1145,9 +1145,9 @@ class RDF(Observable):
n_r_bins : :obj:`int`
Number of bins in radial direction.
min_r : :obj:`float`
Minimum ``r`` to consider.
Minimum ``r`` to consider (exclusive).
max_r : :obj:`float`
Maximum ``r`` to consider.
Maximum ``r`` to consider (exclusive).

Methods
-------
Expand Down
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