{chem}[GCC/14.2.0] Libint v2.11.1 w/ lmax 6 cp2k, libvori v220621, libxsmm v1.17

easybuild/easyconfigs/l/Libint/Libint-2.11.1-GCC-14.2.0-lmax-6-cp2k.eb

@@ -0,0 +1,47 @@
+##
+# This easyconfig is based on the easy config written originally by Robert Mijakovic <robert.mijakovic@lxp.lu>
+# Author:    Ben Czaja (SURF)
+#            maxim-masterov (SURF)
+##
+name = 'Libint'
+version = '2.11.1'
+local_lmax = 6
+# custom configuration, to be used as dependency for CP2K
+versionsuffix = '-lmax-%s-cp2k' % local_lmax
+
+homepage = 'https://github.com/evaleev/libint'
+description = """Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
+ matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory."""
+
+toolchain = {'name': 'GCC', 'version': '14.2.0'}
+toolchainopts = {'pic': True, 'cstd': 'c++11'}
+
+source_urls = ['https://github.com/evaleev/libint/archive']
+sources = ['v%(version)s.tar.gz']
+checksums = [
+    {'v2.11.1.tar.gz': '58ab0f893d94cbed3ab35a6c26ec5e4d8541c59889407a6d30c50b8ea415bdf3'},
+]
+
+builddependencies = [
+    ('Autotools', '20240712'),
+    ('GMP', '6.3.0'),
+    ('Boost', '1.88.0'),
+    ('Eigen', '3.4.0'),
+    ('Python', '3.13.1'),
+    ('CMake', '3.31.3'),
+]
+
+# configure options as required by CP2K,
+# see Jenkinsfile in https://github.com/cp2k/libint-cp2k
+local_eri_max_am = '%s,%s' % (local_lmax, local_lmax - 1)
+local_eri23_max_am = '%s,%s' % (local_lmax + 2, local_lmax + 1)
+
+libint_compiler_configopts = '--enable-eri=1 --enable-eri2=1 --enable-eri3=1 --with-max-am=%s ' % local_lmax
+libint_compiler_configopts += '--with-eri-max-am=%s ' % local_eri_max_am
+libint_compiler_configopts += '--with-eri2-max-am=%s ' % local_eri23_max_am
+libint_compiler_configopts += '--with-eri3-max-am=%s ' % local_eri23_max_am
+libint_compiler_configopts += '--enable-generic-code --disable-unrolling'
+
+with_fortran = True
+
+moduleclass = 'chem'

easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-14.2.0.eb

@@ -0,0 +1,27 @@
+easyblock = 'CMakeMake'
+
+name = 'libvori'
+version = '220621'
+
+homepage = 'https://brehm-research.de/libvori.php'
+description = """C++ library implementing the Voronoi integration as well as the compressed bqb
+file format. The present version of libvori is a very early development
+version, which is hard-coded to work with the CP2k program package."""
+
+toolchain = {'name': 'GCCcore', 'version': '14.2.0'}
+
+source_urls = ['https://brehm-research.de/files/']
+sources = [SOURCE_TAR_GZ]
+checksums = ['1cfa98c564814bddacf1c0e7f11582137d758668f6307e6eb392c72317984c14']
+
+builddependencies = [
+    ('CMake', '3.31.3'),
+    ('binutils', '2.42'),
+]
+
+sanity_check_paths = {
+    'files': ['lib/libvori.a'],
+    'dirs': [],
+}
+
+moduleclass = 'lib'

easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-14.2.0.eb

@@ -0,0 +1,29 @@
+easyblock = 'ConfigureMake'
+
+name = 'libxsmm'
+version = '1.17'
+
+homepage = 'https://github.com/libxsmm/libxsmm'
+description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
+targeting Intel Architecture (x86)."""
+
+toolchain = {'name': 'GCC', 'version': '14.2.0'}
+
+source_urls = ['https://github.com/libxsmm/libxsmm/archive/']
+sources = ['%(version)s.tar.gz']
+checksums = ['8b642127880e92e8a75400125307724635ecdf4020ca4481e5efe7640451bb92']
+
+# install both static and dynamic version
+installopts = ['PREFIX=%(installdir)s', 'PREFIX=%(installdir)s STATIC=0']
+
+skipsteps = ['configure']
+maxparallel = 1
+
+sanity_check_paths = {
+    'files': ['bin/libxsmm_gemm_generator', 'include/libxsmm.h', 'lib/libxsmm.a', 'lib/libxsmm.%s' % SHLIB_EXT],
+    'dirs': ['share']
+}
+
+sanity_check_commands = ["libxsmm_gemm_generator | grep ^Usage"]
+
+moduleclass = 'math'