Merge pull request easybuilders#25455 from jngrad/espresso-500-foss-2025a

{chem}[GCC/14.2.0,foss/2025a,gompi/2025a] ESPResSo v5.0.1, Cabana v0.7.0, Kokkos v5.0.2, HighFive v3.3.0

Author: boegel

easybuild/easyconfigs/c/Cabana/Cabana-0.7.0-foss-2025a.eb

@@ -0,0 +1,55 @@
+easyblock = 'CMakeMake'
+
+name = 'Cabana'
+version = '0.7.0'
+
+homepage = 'https://github.com/ECP-copa/Cabana'
+description = '''
+Cabana is a performance portable library for particle-based simulations. Applications include,
+but are not limited to, molecular dynamics (MD) with short- and/or long-range atomic
+interactions; various flavors of particle-in-cell (PIC) methods, including use within
+fluid/solid mechanics and plasma physics; N-body cosmology simulations; and peridynamics
+for fracture mechanics.
+
+Cabana provides particle data structures, algorithms, and communication, as well as
+structured grids, grid algorithms, and particle-grid interpolation to enable simulations
+on a variety of platforms including many-core CPU and GPU architectures. Cabana is built
+on Kokkos, with many additional optional library dependencies, including MPI for multi-node
+simulation.
+'''
+
+toolchain = {'name': 'foss', 'version': '2025a'}
+toolchainopts = {'openmp': True}
+
+github_account = 'ECP-copa'
+source_urls = [GITHUB_SOURCE]
+sources = [{'download_filename': '%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}]
+checksums = ['3d46532144ea9a3f36429a65cccb7562d1244f1389dd8aff0d253708d1ec9838']
+
+builddependencies = [
+    ('CMake', '3.31.3'),
+]
+
+dependencies = [
+    ('HeFFTe', '2.4.1'),
+    ('Kokkos', '5.0.2'),
+    ('HDF5', '1.14.6'),
+]
+
+configopts = '-DCabana_ENABLE_TESTING=OFF '
+configopts += '-DCabana_REQUIRE_OPENMP=ON '
+configopts += '-DCabana_REQUIRE_HEFFTE=ON '
+configopts += '-DCabana_REQUIRE_HDF5=ON '
+configopts += '-DCabana_BUILD_MARCH="" '
+
+runtest = False
+
+sanity_check_paths = {
+    'files': [
+        'lib/cmake/Cabana/CabanaConfig.cmake',
+        'include/Cabana_Core.hpp',
+    ],
+    'dirs': ['include', 'lib']
+}
+
+moduleclass = 'lib'

easybuild/easyconfigs/e/ESPResSo/ESPResSo-5.0.1-foss-2025a.eb

@@ -0,0 +1,54 @@
+name = 'ESPResSo'
+version = '5.0.1'
+
+homepage = 'https://espressomd.org/wordpress'
+description = """A software package for Molecular Dynamics and Monte Carlo
+simulations of bead-spring models, with electrostatics, magnetostatics,
+hydrodynamics and reaction-diffusion-advection solvers."""
+
+sources = [
+    {
+        'source_urls': ['https://github.com/espressomd/espresso/archive/'],
+        'filename': 'espresso-%(version)s.tar.gz',
+        'download_filename': '%(version)s.tar.gz',
+    },
+    {
+        'source_urls': ['https://i10git.cs.fau.de/walberla/walberla/-/archive/'],
+        # using specific waLBerla commit, because most recent release (v7.2) is missing bugfixes that prevent packaging
+        'filename': 'walberla-3247aa73.tar.gz',
+        'download_filename': '3247aa73.tar.gz',
+    },
+]
+checksums = [
+    {'espresso-5.0.1.tar.gz': '92b314c39e7715a9a8c347269bf2ffb8c85c23d6dfcadd3d81a7e04b67d89589'},
+    {'walberla-3247aa73.tar.gz': 'd297b462e9ad2107ee968439266855b97aafaef39ef0b82f72129630116db059'},
+]
+
+toolchain = {'name': 'foss', 'version': '2025a'}
+toolchainopts = {'openmp': True, 'usempi': True, 'pic': True}
+
+builddependencies = [
+    ('CMake', '3.31.3'),
+    ('Ninja', '1.12.1'),
+    ('Cython', '3.1.1'),
+]
+
+dependencies = [
+    ('Python', '3.13.1'),
+    ('SciPy-bundle', '2025.06'),
+    ('Boost.MPI', '1.88.0'),
+    ('HeFFTe', '2.4.1'),
+    ('Kokkos', '5.0.2'),
+    ('Cabana', '0.7.0'),
+    ('Mesa', '25.1.3'),
+    ('GSL', '2.8'),
+    ('NLopt', '2.10.0'),
+    ('IPython', '9.3.0'),
+    ('Pint', '0.24.4'),
+    ('HDF5', '1.14.6'),
+    ('h5py', '3.14.0'),
+    ('HighFive', '3.3.0'),
+    ('VTK', '9.5.0'),
+]
+
+moduleclass = 'chem'

easybuild/easyconfigs/h/HighFive/HighFive-3.3.0-gompi-2025a.eb

@@ -0,0 +1,38 @@
+easyblock = 'CMakeMake'
+
+name = 'HighFive'
+version = '3.3.0'
+
+homepage = 'https://github.com/highfive-devs/highfive'
+description = """HighFive is a modern, user-friendly, header-only, C++14 interface for libhdf5."""
+
+toolchain = {'name': 'gompi', 'version': '2025a'}
+
+github_account = 'highfive-devs'
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s.tar.gz']
+checksums = ['325cfbcf0c0296a6dd26f3b088801b7ebb8d6f109c0565c11d2d8c4af3253bff']
+
+builddependencies = [
+    ('CMake', '3.31.3'),
+    ('binutils', '2.42'),
+]
+
+dependencies = [
+    ('HDF5', '1.14.6'),
+    ('Boost', '1.88.0'),
+    ('Eigen', '3.4.0'),
+]
+
+sanity_check_paths = {
+    'files': ['include/highfive/H5File.hpp'],
+    'dirs': [],
+}
+
+configopts = '-DHIGHFIVE_UNIT_TESTS=OFF '
+configopts += '-DHIGHFIVE_EXAMPLES=OFF '
+configopts += '-DHIGHFIVE_BUILD_DOCS=OFF '
+configopts += '-DHIGHFIVE_USE_EIGEN=ON '
+configopts += '-DHIGHFIVE_PARALLEL_HDF5=ON '
+
+moduleclass = 'lib'

easybuild/easyconfigs/k/Kokkos/Kokkos-5.0.2-GCC-14.2.0.eb

@@ -0,0 +1,38 @@
+name = 'Kokkos'
+version = '5.0.2'
+
+homepage = 'https://kokkos.org/'
+description = '''
+Kokkos Core implements a programming model in C++ for writing performance portable applications
+targeting all major HPC platforms. For that purpose it provides abstractions for both parallel
+execution of code and data management. Kokkos is designed to target complex node architectures
+with N-level memory hierarchies and multiple types of execution resources. It currently can use
+CUDA, HIP, SYCL, HPX, OpenMP and C++ threads as backend programming models with several other
+backends in development.
+'''
+
+github_account = 'kokkos'
+source_urls = [GITHUB_SOURCE]
+sources = [{'download_filename': '%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}]
+checksums = [
+    # Kokkos-5.0.2.tar.gz
+    'd826f2e0bf1bc3515b4887e3a2594c7fb7a2b5b005dd8798242a8fd1953a9a21',
+]
+
+toolchain = {'name': 'GCC', 'version': '14.2.0'}
+toolchainopts = {'openmp': True, 'pic': True}
+
+builddependencies = [
+    ('CMake', '3.31.3'),
+]
+
+dependencies = [
+    ('hwloc', '2.11.2'),
+]
+
+# enable legacy features for Cabana 0.7.0
+configopts = ' -DKokkos_ENABLE_IMPL_VIEW_LEGACY=ON'
+configopts += ' -DKokkos_ENABLE_DEPRECATED_CODE_4=ON'
+configopts += ' -DKokkos_ENABLE_DEPRECATED_CODE_5=ON'
+
+moduleclass = 'lib'