fix pybind11 incompatibility with some CUDA versions and add Catch2 dependency for tests

easybuild/easyconfigs/c/Catch2/Catch2-2.13.9.eb

@@ -0,0 +1,32 @@
+easyblock = 'CMakeMake'
+
+name = 'Catch2'
+version = '2.13.9'
+
+homepage = 'https://github.com/catchorg/Catch2'
+description = """A modern, C++-native, header-only,
+ test framework for unit-tests, TDD and BDD
+ - using C++11, C++14, C++17 and later
+"""
+
+toolchain = SYSTEM
+
+source_urls = ['https://github.com/catchorg/Catch2/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['06dbc7620e3b96c2b69d57bf337028bf245a211b3cddb843835bfe258f427a52']
+
+# using CMake built with GCCcore to avoid relying on the system compiler to build it
+builddependencies = [
+    ('GCCcore', '10.2.0'),  # required to a access CMake when using hierarchical module naming scheme
+    ('binutils', '2.35', '', ('GCCcore', '10.2.0')),  # to make CMake compiler health check pass on old systems
+    ('CMake', '3.18.4', '', ('GCCcore', '10.2.0')),
+]
+
+separate_build_dir = True
+
+sanity_check_paths = {
+    'files': [],
+    'dirs':  ['include/catch2', 'lib64/cmake'],
+}
+
+moduleclass = 'lib'

easybuild/easyconfigs/p/pybind11/pybind11-2.10.3-GCCcore-12.2.0.eb

@@ -9,15 +9,23 @@ toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
 
 source_urls = ['https://github.com/pybind/pybind11/archive/']
 sources = ['v%(version)s.tar.gz']
-checksums = ['5d8c4c5dda428d3a944ba3d2a5212cb988c2fae4670d58075a5a49075a6ca315']
+patches = [
+    'pybind11-2.10.3_fix-nvcc-compat.patch',
+    'pybind11-2.10.3_require-catch.patch',
+]
+checksums = [
+    {'v2.10.3.tar.gz': '5d8c4c5dda428d3a944ba3d2a5212cb988c2fae4670d58075a5a49075a6ca315'},
+    {'pybind11-2.10.3_fix-nvcc-compat.patch': '510a23dac47b8b440c06c101d269451c95e09907d9034b6b8a16aeb8b89364ae'},
+    {'pybind11-2.10.3_require-catch.patch': '4a27ba3ef1d5c535d120d6178a6e876ae678e4899a07500aab37908357b0b60b'},
+]
 
 builddependencies = [
     ('binutils', '2.39'),
     ('CMake', '3.24.3'),
+    # Test dependencies
     ('Eigen', '3.4.0'),
+    ('Catch2', '2.13.9', '', SYSTEM),
 ]
 dependencies = [('Python', '3.10.8')]
 
-configopts = "-DPYTHON_EXECUTABLE=$EBROOTPYTHON/bin/python"
-
 moduleclass = 'lib'

easybuild/easyconfigs/p/pybind11/pybind11-2.10.3_fix-nvcc-compat.patch

@@ -0,0 +1,34 @@
+NVCC of CUDA 12 (and seemingly also CUDA 11.7 in some configureations)
+fail to parse the expression and fail with
+> pybind11/detail/../cast.h: In function ‘typename pybind11::detail::type_caster<typename pybind11::detail::intrinsic_type<T>::type
+> ::cast_op_type<T> pybind11::detail::cast_op(make_caster<T>&)’:
+> pybind11/detail/../cast.h:45:120: error: expected template-name before ‘<’ token
+>   45 |     return caster.operator typename make_caster<T>::template cast_op_type<T>();
+
+See https://github.com/pybind/pybind11/issues/4606
+Disambiguate the expression to workaround this.
+
+Author: Alexander Grund (TU Dresden)
+
+diff --git a/include/pybind11/cast.h b/include/pybind11/cast.h
+index 3a404602..1eefd0f1 100644
+--- a/include/pybind11/cast.h
++++ b/include/pybind11/cast.h
+@@ -42,13 +42,14 @@ using make_caster = type_caster<intrinsic_t<type>>;
+ // Shortcut for calling a caster's `cast_op_type` cast operator for casting a type_caster to a T
+ template <typename T>
+ typename make_caster<T>::template cast_op_type<T> cast_op(make_caster<T> &caster) {
+-    return caster.operator typename make_caster<T>::template cast_op_type<T>();
++    using result_t = typename make_caster<T>::template cast_op_type<T>;
++    return caster.operator result_t();
+ }
+ template <typename T>
+ typename make_caster<T>::template cast_op_type<typename std::add_rvalue_reference<T>::type>
+ cast_op(make_caster<T> &&caster) {
+-    return std::move(caster).operator typename make_caster<T>::
+-        template cast_op_type<typename std::add_rvalue_reference<T>::type>();
++    using result_t = typename make_caster<T>::template cast_op_type<typename std::add_rvalue_reference<T>::type>;
++    return std::move(caster).operator result_t();
+ }
+
+ template <typename type>

easybuild/easyconfigs/p/pybind11/pybind11-2.10.3_require-catch.patch

@@ -0,0 +1,21 @@
+Error out if Catch2 is not found instead of silently skipping.
+
+Author: Alexander Grund (TU Dresden)
+
+diff --git a/tools/FindCatch.cmake b/tools/FindCatch.cmake
+index 57bba58b..41f82e5c 100644
+--- a/tools/FindCatch.cmake
++++ b/tools/FindCatch.cmake
+@@ -60,9 +60,10 @@ if(NOT CATCH_VERSION OR CATCH_VERSION VERSION_LESS ${Catch_FIND_VERSION})
+   if(DOWNLOAD_CATCH)
+     _download_catch(${Catch_FIND_VERSION} "${PROJECT_BINARY_DIR}/catch/")
+     _get_catch_version()
++  elseif(CATCH_INCLUDE_DIR)
++    message(FATAL_ERROR "Catch (${CATCH_INCLUDE_DIR}) version to low: ${CATCH_VERSION} < ${Catch_FIND_VERSION}")
+   else()
+-    set(CATCH_FOUND FALSE)
+-    return()
++    message(FATAL_ERROR "Catch not found")
+   endif()
+ endif()
+

easybuild/easyconfigs/p/pybind11/pybind11-2.11.1-GCCcore-12.3.0.eb

@@ -9,18 +9,24 @@ toolchain = {'name': 'GCCcore', 'version': '12.3.0'}
 
 source_urls = ['https://github.com/pybind/pybind11/archive/']
 sources = ['v%(version)s.tar.gz']
-checksums = ['d475978da0cdc2d43b73f30910786759d593a9d8ee05b1b6846d1eb16c6d2e0c']
+patches = [
+    'pybind11-2.10.3_fix-nvcc-compat.patch',
+    'pybind11-2.10.3_require-catch.patch',
+]
+checksums = [
+    {'v2.11.1.tar.gz': 'd475978da0cdc2d43b73f30910786759d593a9d8ee05b1b6846d1eb16c6d2e0c'},
+    {'pybind11-2.10.3_fix-nvcc-compat.patch': '510a23dac47b8b440c06c101d269451c95e09907d9034b6b8a16aeb8b89364ae'},
+    {'pybind11-2.10.3_require-catch.patch': '4a27ba3ef1d5c535d120d6178a6e876ae678e4899a07500aab37908357b0b60b'},
+]
 
 builddependencies = [
     ('binutils', '2.40'),
     ('CMake', '3.26.3'),
+    # Test dependencies
     ('Eigen', '3.4.0'),
+    ('Catch2', '2.13.9', '', SYSTEM),
     ('Python-bundle-PyPI', '2023.06'),  # to provide pytest
 ]
-dependencies = [
-    ('Python', '3.11.3'),
-]
-
-configopts = "-DPYTHON_EXECUTABLE=$EBROOTPYTHON/bin/python"
+dependencies = [('Python', '3.11.3')]
 
 moduleclass = 'lib'