{lib}[foss/2025a] CP2K v2025.2, SIRIUS v7.7.0, ...

easybuild/easyconfigs/c/COSTA/COSTA-2.2.4-foss-2025a.eb

@@ -0,0 +1,27 @@
+easyblock = 'CMakeMake'
+
+name = 'COSTA'
+version = '2.2.4'
+
+homepage = 'https://github.com/eth-cscs/COSTA'
+description = """OSTA is a communication-optimal, highly-optimised algorithm for data redistribution
+accross multiple processors, using MPI and OpenMP and offering the possibility
+to transpose and scale some or all data."""
+
+toolchain = {'name': 'foss', 'version': '2025a'}
+toolchainopts = {'openmp': True}
+
+source_urls = ['https://github.com/eth-cscs/COSTA/archive']
+sources = ['v%(version)s.tar.gz']
+checksums = ['2155af3696cd0db1d18f9da7325de6fbcd87833c5b9e62445229e17151f7fd0b']
+
+builddependencies = [
+    ('CMake', '3.31.3'),
+]
+
+sanity_check_paths = {
+    'files': ['lib/libcosta.a'],
+    'dirs': ['include/costa'],
+}
+
+moduleclass = 'lib'

easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025a.eb

@@ -0,0 +1,48 @@
+name = 'CP2K'
+version = '2025.2'
+
+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': '2025a'}
+toolchainopts = {'pic': True, 'openmp': True}
+
+source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['c8392a4e123304644ec8d241443796277c6ed7ae977452317e779f3c387c2e19']
+
+builddependencies = [
+    ('flex', '2.6.4'),
+    ('Bison', '3.8.2'),
+]
+
+dependencies = [
+    ('Libint', '2.11.1', '-lmax-6-cp2k'),
+    ('libxc', '7.0.0'),
+    ('libvori', '220621'),
+    ('FFTW', '3.3.10'),
+    ('HDF5', '1.14.6'),
+    ('PLUMED', '2.9.4'),
+    ('SIRIUS', '7.8.0'),
+]
+
+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'
+
+# ignore_regtest_fails = True
+
+sanity_check_paths = {
+    'files': ['bin/%(namelower)s.psmp'],
+    'dirs': ['data', 'tests'],
+}
+
+moduleclass = 'chem'

easybuild/easyconfigs/s/SIRIUS/SIRIUS-7.8.0-foss-2025a.eb

@@ -0,0 +1,45 @@
+easyblock = 'CMakeMake'
+
+name = 'SIRIUS'
+version = '7.8.0'
+
+homepage = 'https://github.com/electronic-structure/SIRIUS'
+description = """SIRIUS is a domain specific library for electronic structure calculations.
+It implements pseudopotential plane wave (PP-PW) and
+full potential linearized augmented plane wave (FP-LAPW) methods."""
+
+toolchain = {'name': 'foss', 'version': '2025a'}
+
+source_urls = ['https://github.com/electronic-structure/SIRIUS/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['2cd2f98d35fb9e0a8f6d68714c6f8d682895781d564e91ef6685d92569ffd413']
+
+builddependencies = [
+    ('CMake', '3.31.3'),
+    ('pkgconf', '2.3.0'),
+]
+dependencies = [
+    ('GSL', '2.8'),
+    ('libxc', '7.0.0'),
+    ('HDF5', '1.14.6'),
+    ('spglib', '2.6.0'),
+    ('SpFFT', '1.1.1'),
+    ('spla', '1.6.1'),
+    ('COSTA', '2.2.4'),
+    ('Umpire', '2025.03.1'),
+    ('pugixml', '1.15'),
+    ('fmt', '11.2.0'),
+]
+
+# CP2K need SIRIUS with pugixml
+configopts = '-DSIRIUS_USE_PUGIXML=ON -DSIRIUS_USE_SCALAPACK=ON'
+
+sanity_check_paths = {
+    'files': [
+        'bin/sirius.scf',
+        'lib/libsirius.%s' % SHLIB_EXT,
+    ],
+    'dirs': ['bin', 'include/sirius'],
+}
+
+moduleclass = 'lib'

easybuild/easyconfigs/s/SpFFT/SpFFT-1.1.1-foss-2025a.eb

@@ -0,0 +1,30 @@
+easyblock = 'CMakeMake'
+
+name = 'SpFFT'
+version = '1.1.1'
+
+homepage = 'https://github.com/eth-cscs/SpFFT/'
+description = """Sparse 3D FFT library with MPI, OpenMP, CUDA and ROCm support."""
+
+toolchain = {'name': 'foss', 'version': '2025a'}
+toolchainopts = {'openmp': True}
+
+source_urls = ['https://github.com/eth-cscs/SpFFT/archive']
+sources = ['v%(version)s.tar.gz']
+checksums = ['675a048124a96b8c7f89d59d3ac0355833e28b38622e76c4d478ee91b25d766c']
+
+builddependencies = [
+    ('CMake', '3.31.3'),
+]
+
+configopts = "-DSPFFT_OMP=ON -DSPFFT_MPI=ON "
+
+sanity_check_paths = {
+    'files': [
+        'include/spfft/spfft.h',
+        'lib/libspfft.%s' % SHLIB_EXT,
+    ],
+    'dirs': [],
+}
+
+moduleclass = 'lib'

easybuild/easyconfigs/s/spglib/spglib-2.6.0-GCCcore-14.2.0.eb

@@ -0,0 +1,34 @@
+# with thanks to akesandgren for the easyconfig for 2022a
+# updated for 2022b by BEAR Software team at University of Birmingham
+# updated by Pavel Tománek (Inuits)
+
+easyblock = 'CMakeMake'
+
+name = 'spglib'
+version = '2.6.0'
+
+homepage = 'https://spglib.github.io/spglib/'
+description = """Spglib is a C library for finding and handling crystal symmetries."""
+
+toolchain = {'name': 'GCCcore', 'version': '14.2.0'}
+
+source_urls = ['https://github.com/spglib/spglib/archive']
+sources = ['v%(version)s.tar.gz']
+checksums = ['c65af71136c915352eb82444b165ec83289877eb8e46593033f199801b43dbf7']
+
+builddependencies = [
+    ('binutils', '2.42'),
+    ('CMake', '3.31.3'),
+]
+
+postinstallcmds = ["cd %(installdir)s/include && mkdir spglib && ln -s ../spglib.h spglib/"]
+
+sanity_check_paths = {
+    'files': [
+        'include/spglib.h',
+        'lib/libsymspg.%s' % SHLIB_EXT
+    ],
+    'dirs': [],
+}
+
+moduleclass = 'chem'

easybuild/easyconfigs/s/spla/spla-1.6.1-foss-2025a.eb

@@ -0,0 +1,31 @@
+easyblock = 'CMakeMake'
+
+name = 'spla'
+version = '1.6.1'
+
+homepage = 'https://github.com/eth-cscs/spla/'
+description = """SPLA provides specialized functions for linear algebra computations with a C++ and C interface,
+which are inspired by requirements in computational material science codes."""
+
+toolchain = {'name': 'foss', 'version': '2025a'}
+toolchainopts = {'openmp': True}
+
+source_urls = ['https://github.com/eth-cscs/spla/archive']
+sources = ['v%(version)s.tar.gz']
+checksums = ['62b51e6ce05c41cfc1c6f6600410f9549a209c50f0331e1db41047f94493e02f']
+
+builddependencies = [
+    ('CMake', '3.31.3'),
+]
+
+configopts = '-DBLA_VENDOR=FlexiBLAS'
+
+sanity_check_paths = {
+    'files': [
+        'include/spla/spla.h',
+        'lib/libspla.%s' % SHLIB_EXT,
+    ],
+    'dirs': [],
+}
+
+moduleclass = 'lib'

easybuild/easyconfigs/u/Umpire/Umpire-2025.03.1-foss-2025a.eb

@@ -0,0 +1,32 @@
+easyblock = 'CMakeMake'
+
+name = 'Umpire'
+version = '2025.03.1'
+
+homepage = 'https://github.com/LLNL/Umpire'
+description = """Umpire is a resource management library that allows the discovery, provision,
+and management of memory on machines with multiple memory devices like NUMA and GPUs."""
+
+toolchain = {'name': 'foss', 'version': '2025a'}
+
+sources = [{
+    'filename': '%(name)s-%(version)s.tar.xz',
+    'git_config': {
+        'url': 'https://github.com/LLNL',
+        'repo_name': 'Umpire',
+        'tag': 'v%(version)s',
+        'recursive': True,
+    }
+}]
+checksums = ['edaad45e18e4cbb452f64cc195bf79d5d60abc0f9d409c73b75395160adf9d3a']
+
+builddependencies = [
+    ('CMake', '3.31.3'),
+]
+
+sanity_check_paths = {
+    'files': ['lib/libcamp.a', 'include/umpire/Umpire.hpp'],
+    'dirs': ['bin', 'include'],
+}
+
+moduleclass = 'lib'