diff --git a/easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2-foss-2023a-CUDA-12.1.1.eb b/easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2-foss-2023a-CUDA-12.1.1.eb
index 9a091f263c1..635b6f8d158 100644
--- a/easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2-foss-2023a-CUDA-12.1.1.eb
+++ b/easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2-foss-2023a-CUDA-12.1.1.eb
@@ -9,12 +9,25 @@ description = """A software package for performing and analyzing scientific Mole
 
 source_urls = ['https://github.com/espressomd/espresso/releases/download/%(version)s/']
 sources = [SOURCELOWER_TAR_GZ]
-checksums = ['2bc02f91632b0030f1203759768bd718bd8a0005f72696980b12331b4bfa0d76']
+patches = ['ESPResSo-4.2.2_fix_using_cuda_namespace.patch',
+           'ESPResSo-4.2.2_fix_unit_test_packaging_specifiers.patch',
+           'ESPResSo-4.2.2_fix_cuda_archs.patch']
+checksums = ['2bc02f91632b0030f1203759768bd718bd8a0005f72696980b12331b4bfa0d76',
+             {'ESPResSo-4.2.2_fix_using_cuda_namespace.patch':
+              '94b423c5a25fd474d91e28ffacda863cadb9092662522d2b4fe682e3570b79bb'},
+             {'ESPResSo-4.2.2_fix_unit_test_packaging_specifiers.patch':
+              '6fdb9a61812b7a1178804c82254e837bc69552cfc3d40011de3686ea1a6ff527'},
+             {'ESPResSo-4.2.2_fix_cuda_archs.patch':
+              'e34c589b8bac9285d76993671018aecf3050eea1efeab5400fdeded41caa70a3'},
+             ]
 
 toolchain = {'name': 'foss', 'version': '2023a'}
 toolchainopts = {'usempi': True, 'pic': True}
 
-builddependencies = [('CMake', '3.26.3')]
+builddependencies = [
+    ('CMake', '3.26.3'),
+    ('Cython', '3.0.8'),
+]
 
 dependencies = [
     ('Python', '3.11.3'),
@@ -34,6 +47,7 @@ cuda_compute_capabilities = ['5.2', '6.0', '7.0', '7.5', '8.0', '8.6', '9.0']
 configopts = ' -DCMAKE_SKIP_RPATH=OFF -DWITH_TESTS=ON -DWITH_CUDA=ON'
 # make sure the right Python is used (note: -DPython3_EXECUTABLE or -DPython_EXECUTABLE does not work!)
 configopts += ' -DPYTHON_EXECUTABLE=$EBROOTPYTHON/bin/python '
+configopts += ' -DESPRESSO_CUDA_ARCHITECTURES="%(cuda_cc_cmake)s" '
 
 runtest = 'check_unit_tests && make check_python'
 
diff --git a/easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2-foss-2024a-CUDA-12.6.0.eb b/easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2-foss-2024a-CUDA-12.6.0.eb
index d3101152209..8a9d644d1d8 100644
--- a/easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2-foss-2024a-CUDA-12.6.0.eb
+++ b/easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2-foss-2024a-CUDA-12.6.0.eb
@@ -10,12 +10,15 @@ description = """A software package for performing and analyzing scientific Mole
 source_urls = ['https://github.com/espressomd/espresso/releases/download/%(version)s/']
 sources = [SOURCELOWER_TAR_GZ]
 patches = ['ESPResSo-4.2.2_fix_using_cuda_namespace.patch',
-           'ESPResSo-4.2.2_fix_unit_test_packaging_specifiers.patch']
+           'ESPResSo-4.2.2_fix_unit_test_packaging_specifiers.patch',
+           'ESPResSo-4.2.2_fix_cuda_archs.patch']
 checksums = ['2bc02f91632b0030f1203759768bd718bd8a0005f72696980b12331b4bfa0d76',
              {'ESPResSo-4.2.2_fix_using_cuda_namespace.patch':
               '94b423c5a25fd474d91e28ffacda863cadb9092662522d2b4fe682e3570b79bb'},
              {'ESPResSo-4.2.2_fix_unit_test_packaging_specifiers.patch':
               '6fdb9a61812b7a1178804c82254e837bc69552cfc3d40011de3686ea1a6ff527'},
+             {'ESPResSo-4.2.2_fix_cuda_archs.patch':
+              'e34c589b8bac9285d76993671018aecf3050eea1efeab5400fdeded41caa70a3'},
              ]
 
 toolchain = {'name': 'foss', 'version': '2024a'}
@@ -44,6 +47,7 @@ cuda_compute_capabilities = ['5.2', '6.0', '7.0', '7.5', '8.0', '8.6', '9.0']
 configopts = ' -DCMAKE_SKIP_RPATH=OFF -DWITH_TESTS=ON -DWITH_CUDA=ON'
 # make sure the right Python is used (note: -DPython3_EXECUTABLE or -DPython_EXECUTABLE does not work!)
 configopts += ' -DPYTHON_EXECUTABLE=$EBROOTPYTHON/bin/python '
+configopts += ' -DESPRESSO_CUDA_ARCHITECTURES="%(cuda_cc_cmake)s" '
 
 runtest = 'check_unit_tests && make check_python'
 
diff --git a/easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2_fix_cuda_archs.patch b/easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2_fix_cuda_archs.patch
new file mode 100644
index 00000000000..f5d76b4b2be
--- /dev/null
+++ b/easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2_fix_cuda_archs.patch
@@ -0,0 +1,26 @@
+# Provide a CMake option to select which CUDA architecture to build against.
+# See first commit in https://github.com/espressomd/espresso/pull/4642
+diff --git a/cmake/FindCUDACompilerNVCC.cmake b/cmake/FindCUDACompilerNVCC.cmake
+--- a/cmake/FindCUDACompilerNVCC.cmake
++++ b/cmake/FindCUDACompilerNVCC.cmake
+@@ -52,8 +52,16 @@
+ list(APPEND CUDA_NVCC_FLAGS_RELWITHASSERT -O3 -g -Xptxas=-O3 -Xcompiler=-O3,-g)
+-if(CMAKE_CUDA_COMPILER_VERSION VERSION_LESS 11)
+-  list(APPEND CUDA_NVCC_FLAGS -gencode=arch=compute_30,code=sm_30)
++if(NOT DEFINED ESPRESSO_CUDA_ARCHITECTURES)
++  if("$ENV{CUDAARCHS}" STREQUAL "")
++    set(ESPRESSO_CUDA_ARCHITECTURES "75;86;89" CACHE INTERNAL "")
++  else()
++    set(ESPRESSO_CUDA_ARCHITECTURES "$ENV{CUDAARCHS}" CACHE INTERNAL "")
++  endif()
+ endif()
++foreach(ESPRESSO_CUDA_ARCH ${ESPRESSO_CUDA_ARCHITECTURES})
++  list(APPEND CUDA_NVCC_FLAGS
++       "-gencode=arch=compute_${ESPRESSO_CUDA_ARCH},code=sm_${ESPRESSO_CUDA_ARCH}"
++       "-gencode=arch=compute_${ESPRESSO_CUDA_ARCH},code=compute_${ESPRESSO_CUDA_ARCH}")
++endforeach()
+ list(APPEND CUDA_NVCC_FLAGS
+-       -gencode=arch=compute_52,code=sm_52
+-       -gencode=arch=compute_52,code=compute_52 -std=c++${CMAKE_CUDA_STANDARD}
++       -std=c++${CMAKE_CUDA_STANDARD}
+        $<$<BOOL:${WARNINGS_ARE_ERRORS}>:-Xcompiler=-Werror;-Xptxas=-Werror>