Merge branch 'it4i-karolina'

c/Clang/Clang-18.1.8-GCCcore-13.2.0-CUDA-12.24.0.eb

@@ -0,0 +1,54 @@
+# IT4Innovations
+# LK 2024
+
+name = 'Clang'
+version = '18.1.8'
+versionsuffix = '-CUDA-12.4.0'
+
+homepage = 'https://clang.llvm.org/'
+description = """C, C++, Objective-C compiler, based on LLVM.  Does not
+ include C++ standard library -- use libstdc++ from GCC."""
+
+# Clang also depends on libstdc++ during runtime, but this dependency is
+# already specified as the toolchain.
+toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
+
+source_urls = ["https://github.com/llvm/llvm-project/releases/download/llvmorg-%(version)s"]
+sources = [
+    'llvm-project-%(version)s.src.tar.xz',
+]
+checksums = [
+    {'llvm-project-18.1.8.src.tar.xz': '0b58557a6d32ceee97c8d533a59b9212d87e0fc4d2833924eb6c611247db2f2a'},
+]
+
+builddependencies = [
+    ('CMake', '3.27.6'),
+    ('Perl', '5.38.0'),
+    # Including Python bindings would require this as a runtime dep
+    ('Python', '3.11.5'),
+]
+dependencies = [
+    # since Clang is a compiler, binutils is a runtime dependency too
+    ('binutils', '2.40'),
+    ('hwloc', '2.9.2'),
+    ('libxml2', '2.11.5'),
+    ('ncurses', '6.4'),
+    ('GMP', '6.3.0'),
+    ('Z3', '4.13.0'),
+    ('CUDA', '12.4.0', '', True),
+]
+
+# enabling RTTI makes the flang compiler need to link to libc++ so instead of
+#   flang-new -flang-experimental-exec -fopenmp hello_openmp.f90
+# you would need
+#   flang-new -flang-experimental-exec -fopenmp hello_openmp.f90 -l c++
+enable_rtti = False
+
+assertions = True
+python_bindings = False
+skip_all_tests = True
+
+llvm_runtimes = ['libunwind', 'libcxx', 'libcxxabi']
+llvm_projects = ['polly', 'lld', 'lldb', 'clang-tools-extra', 'flang']
+
+moduleclass = 'compiler'

m/MRCC/MRCC-2023-08-intel-2021b.eb

@@ -0,0 +1,36 @@
+easyblock = 'ConfigureMake'
+
+name = 'MRCC'
+version = '2023.08'
+homepage = 'https://www.mrcc.hu/'
+description = """MRCC is a software package for ab initio calculations of molecular electronic structure."""
+toolchain = {'name': 'intel', 'version': '2021b'}
+
+source_urls = ['https://www.mrcc.hu/downloads/']
+sources = ['mrcc-2023-08.tar.gz']
+
+dependencies = []
+
+sanity_check_paths = {
+    'files': ['bin/mrcc', 'README.md'],
+    'dirs': ['lib', 'include'],
+}
+
+moduleclass = 'chem'
+
+sanity_check_commands = [
+    'bin/mrcc --version',
+    'bin/mrcc <inputfile>'
+]
+
+docurls = [
+    'https://www.mrcc.hu/index.php/getting-started/installation'
+]
+
+prebuildopts = 'export LICENSE_SERVER=<your-license-server> && '
+
+postinstallcmds = [
+    'echo "MRCC installed successfully. Please ensure you have the appropriate license."'
+]
+
+