From 262fbfafa522836b0ac4c8ac9569ddf368d9acaf Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jean-No=C3=ABl=20Grad?= <jgrad@icp.uni-stuttgart.de>
Date: Wed, 26 Oct 2022 23:05:44 +0200
Subject: [PATCH 1/2] Fix issues revealed by recent compilers

Fix Clang-tidy 14 diagnostic. Decrease sensitivity of NpT statistical
test that fails on KU Leuven HPC.
---
 src/script_interface/analysis/ObservableStat.cpp | 5 ++---
 testsuite/python/integrator_npt_stats.py         | 2 +-
 2 files changed, 3 insertions(+), 4 deletions(-)

diff --git a/src/script_interface/analysis/ObservableStat.cpp b/src/script_interface/analysis/ObservableStat.cpp
index 4d7538a54ec..ea130d3d53d 100644
--- a/src/script_interface/analysis/ObservableStat.cpp
+++ b/src/script_interface/analysis/ObservableStat.cpp
@@ -44,9 +44,8 @@ namespace Analysis {
 static auto get_summary(Observable_stat const &obs, bool const calc_sp) {
   auto const obs_dim = obs.get_chunk_size();
 
-  auto const get_obs_contribs =
-      [obs_dim,
-       calc_sp](Utils::Span<double> const views) -> std::vector<Variant> {
+  auto const get_obs_contribs = [obs_dim,
+                                 calc_sp](Utils::Span<double> const views) {
     if (obs_dim == 1) {
       return std::vector<Variant>(views.begin(), views.end());
     }
diff --git a/testsuite/python/integrator_npt_stats.py b/testsuite/python/integrator_npt_stats.py
index 6a098d1d8b5..58b209f6400 100644
--- a/testsuite/python/integrator_npt_stats.py
+++ b/testsuite/python/integrator_npt_stats.py
@@ -70,7 +70,7 @@ def test_compressibility(self):
         compressibility = np.var(Vs) / np.average(Vs)
 
         self.assertAlmostEqual(avp, p_ext, delta=0.02)
-        self.assertAlmostEqual(compressibility, 0.32, delta=0.02)
+        self.assertAlmostEqual(compressibility, 0.32, delta=0.025)
 
 
 if __name__ == "__main__":

From 7ecc44ec2bbfe736a6cccb03eddcdb47ab4a0a0d Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jean-No=C3=ABl=20Grad?= <jgrad@icp.uni-stuttgart.de>
Date: Thu, 27 Oct 2022 20:26:12 +0200
Subject: [PATCH 2/2] CMake: Fix Clang 14 version checks

Fine tune Clang compiler support table for common CUDA versions and
GPU architectures. Remove unsupported AppleClang compiler flag.
---
 cmake/FindCUDACompilerClang.cmake    | 11 ++++++++---
 src/python/espressomd/CMakeLists.txt |  1 -
 2 files changed, 8 insertions(+), 4 deletions(-)

diff --git a/cmake/FindCUDACompilerClang.cmake b/cmake/FindCUDACompilerClang.cmake
index e67853375ce..46d26e2931f 100644
--- a/cmake/FindCUDACompilerClang.cmake
+++ b/cmake/FindCUDACompilerClang.cmake
@@ -93,9 +93,14 @@ target_compile_options(
   $<$<STREQUAL:${CMAKE_BUILD_TYPE},RelWithDebInfo>:-O2 -g -DNDEBUG>
   $<$<STREQUAL:${CMAKE_BUILD_TYPE},Coverage>:-O3 -g>
   $<$<STREQUAL:${CMAKE_BUILD_TYPE},RelWithAssert>:-O3 -g>
-  $<$<VERSION_LESS:${CMAKE_CUDA_COMPILER_VERSION},12>:--cuda-gpu-arch=sm_52> # GTX-900 series (Maxwell)
-  $<$<VERSION_GREATER_EQUAL:${CMAKE_CUDA_COMPILER_VERSION},12>:--cuda-gpu-arch=sm_61> # GTX-1000 series (Pascal)
-  $<$<VERSION_GREATER_EQUAL:${CMAKE_CUDA_COMPILER_VERSION},12>:--cuda-gpu-arch=sm_75> # RTX-2000 series (Turing)
+  # GTX-900 series (Maxwell)
+  $<$<VERSION_LESS:${CMAKE_CUDA_COMPILER_VERSION},12>:--cuda-gpu-arch=sm_52>
+  # GTX-1000 series (Pascal)
+  $<$<VERSION_GREATER_EQUAL:${CMAKE_CUDA_COMPILER_VERSION},10>:--cuda-gpu-arch=sm_61>
+  # RTX-2000 series (Turing)
+  # With Clang 14+, architectures sm_70+ are only supported with Thrust 1.11+
+  # from CUDA 11.3+, for details see https://github.com/NVIDIA/cub/pull/170
+  $<$<AND:$<VERSION_GREATER_EQUAL:${CMAKE_CUDA_COMPILER_VERSION},10>,$<OR:$<VERSION_LESS:${CMAKE_CUDA_COMPILER_VERSION},14>,$<VERSION_GREATER_EQUAL:${CUDA_VERSION},11.3.0>>>:--cuda-gpu-arch=sm_75>
 )
 
 function(add_gpu_library)
diff --git a/src/python/espressomd/CMakeLists.txt b/src/python/espressomd/CMakeLists.txt
index 382c4735574..aa72f42ae72 100644
--- a/src/python/espressomd/CMakeLists.txt
+++ b/src/python/espressomd/CMakeLists.txt
@@ -62,7 +62,6 @@ target_compile_options(
     $<$<CXX_COMPILER_ID:Clang,AppleClang,IntelLLVM>:-Wno-sometimes-uninitialized>
     $<$<CXX_COMPILER_ID:Clang,AppleClang,IntelLLVM>:-Wno-\#warnings>
     $<$<AND:$<CXX_COMPILER_ID:Clang>,$<VERSION_GREATER_EQUAL:$<CXX_COMPILER_VERSION>,14.0.0>>:-Wno-c++17-attribute-extensions>
-    $<$<AND:$<CXX_COMPILER_ID:AppleClang>,$<VERSION_GREATER_EQUAL:$<CXX_COMPILER_VERSION>,14.0.0>>:-Wno-c++17-attribute-extensions>
     $<$<CXX_COMPILER_ID:IntelLLVM>:-Wno-c++17-attribute-extensions>
     -Wno-unused-variable)