{chem,lib,math}[GCC/13.3.0, foss/2024a] CP2K v2024.3, Libint v2.9.0, libvori v220621, libxsmm v1.17 w/ lmax 6 cp2k

easybuild/easyconfigs/c/CP2K/CP2K-2024.3-foss-2024a.eb

@@ -0,0 +1,43 @@
+name = 'CP2K'
+version = '2024.3'
+
+homepage = 'https://www.cp2k.org/'
+description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
+ simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
+ methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
+ classical pair and many-body potentials. """
+
+toolchain = {'name': 'foss', 'version': '2024a'}
+toolchainopts = {'pic': True, 'openmp': True}
+
+source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['a6eeee773b6b1fb417def576e4049a89a08a0ed5feffcd7f0b33c7d7b48f19ba']
+
+builddependencies = [
+    ('flex', '2.6.4'),
+    ('Bison', '3.8.2'),
+]
+
+dependencies = [
+    ('Libint', '2.9.0', '-lmax-6-cp2k'),
+    ('libxc', '6.2.2'),
+    ('libvori', '220621'),
+    ('FFTW', '3.3.10'),
+    ('PLUMED', '2.9.3'),
+]
+
+if ARCH == 'x86_64':
+    # LIBXSMM is not supported supported on ARM with GCC 12.2.0 and 12.3.0
+    # see https://www.cp2k.org/dev:compiler_support
+    dependencies += [
+        ('libxsmm', '1.17'),
+    ]
+
+type = 'psmp'
+
+# regression test reports handful of failures,
+# we're assuming those are OK to ignore...
+ignore_regtest_fails = True
+
+moduleclass = 'chem'

easybuild/easyconfigs/l/Libint/Libint-2.9.0-GCC-13.3.0-lmax-6-cp2k.eb

@@ -0,0 +1,50 @@
+# #
+# This easyconfig is based on the easy config written originally by Robert Mijakovic <robert.mijakovic@lxp.lu>
+# Author:    Ben Czaja (SURF)
+# #
+name = 'Libint'
+version = '2.9.0'
+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': '13.3.0'}
+toolchainopts = {'pic': True, 'cstd': 'c++11'}
+
+source_urls = ['https://github.com/evaleev/%(namelower)s/archive']
+sources = ['v%(version)s.tar.gz']
+patches = [
+    'Libint-2.9.0_remove-test-eri.patch',
+]
+checksums = [
+    {'v2.9.0.tar.gz': '4929b2f2d3e53479270be052e366e8c70fa154a7f309e5c2c23b7d394159687d'},
+    {'Libint-2.9.0_remove-test-eri.patch': '9d18dbf23818dc4150c80bbcc1510f5c98da19a661bed60c5e46a2384319ceb7'},
+]
+
+builddependencies = [
+    ('Autotools', '20231222'),
+    ('GMP', '6.3.0'),
+    ('Boost', '1.85.0'),
+    ('Eigen', '3.4.0'),
+    ('Python', '3.12.3'),
+    ('CMake', '3.29.3'),
+]
+
+# 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/Libint/Libint-2.9.0_remove-test-eri.patch

@@ -0,0 +1,16 @@
+# Disable Fortran ERI tests as those have very strict error tolerances. This patch is updated from Libint-2.6.0_remove-test-eri.patch
+# See https://github.com/evaleev/libint/issues/188
+# Author: Ben Czaja (SURF) based on orginal patch from Alex Domingo (Vrije Universiteit Brussel)
+# Updated for v2.9.0 by maxim-masterov (SURF)
+diff -Nru libint-2.9.0.orig/export/cmake/CMakeLists.txt.export libint-2.9.0/export/cmake/CMakeLists.txt.export
+--- libint-2.9.0.orig/export/cmake/CMakeLists.txt.export	2024-10-15 15:36:02.806588000 +0200
++++ libint-2.9.0/export/cmake/CMakeLists.txt.export	2024-10-15 15:37:37.562090555 +0200
+@@ -568,7 +568,7 @@
+             PROPERTIES FIXTURES_REQUIRED LIBINT2_FORTRAN_EXAMPLE_EXEC)
+
+     if (LIBINT_HAS_CXX_API)
+-        add_executable(fortran_test-libint2 EXCLUDE_FROM_ALL fortran/test.cc fortran/test-eri.cc $<TARGET_OBJECTS:libint_f>)
++        add_executable(fortran_test-libint2 EXCLUDE_FROM_ALL fortran/test.cc $<TARGET_OBJECTS:libint_f>)
+         target_link_libraries(fortran_test-libint2 libint2_cxx libint_f)
+         target_include_directories(fortran_test-libint2 PRIVATE $<TARGET_PROPERTY:libint_f,Fortran_MODULE_DIRECTORY>)
+         add_test(libint2/fortran_test/build "${CMAKE_COMMAND}" --build ${PROJECT_BINARY_DIR} --target fortran_test-libint2)

easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.3.0.eb

@@ -0,0 +1,28 @@
+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': '13.3.0'}
+
+source_urls = ['https://brehm-research.de/files/']
+sources = [SOURCE_TAR_GZ]
+checksums = ['1cfa98c564814bddacf1c0e7f11582137d758668f6307e6eb392c72317984c14']
+
+builddependencies = [
+    ('CMake', '3.29.3'),
+    ('binutils', '2.42'),
+]
+
+
+sanity_check_paths = {
+    'files': ['lib/%(name)s.a'],
+    'dirs': ['lib'],
+}
+
+moduleclass = 'lib'

easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.3.0.eb

@@ -0,0 +1,27 @@
+easyblock = 'ConfigureMake'
+
+name = 'libxsmm'
+version = '1.17'
+
+homepage = 'https://github.com/hfp/libxsmm'
+description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
+targeting Intel Architecture (x86)."""
+
+toolchain = {'name': 'GCC', 'version': '13.3.0'}
+
+source_urls = ['https://github.com/hfp/%(name)s/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']
+}
+
+moduleclass = 'math'