diff --git a/easybuild/easyconfigs/b/Boost.MPI/Boost.MPI-1.83.0-gompi-2023b.eb b/easybuild/easyconfigs/b/Boost.MPI/Boost.MPI-1.83.0-gompi-2023b.eb new file mode 100644 index 00000000000..2378bf71abb --- /dev/null +++ b/easybuild/easyconfigs/b/Boost.MPI/Boost.MPI-1.83.0-gompi-2023b.eb @@ -0,0 +1,29 @@ +easyblock = 'EB_Boost' + +name = 'Boost.MPI' +version = '1.83.0' + +homepage = 'https://www.boost.org/' +description = """Boost provides free peer-reviewed portable C++ source libraries.""" + +toolchain = {'name': 'gompi', 'version': '2023b'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = ['https://boostorg.jfrog.io/artifactory/main/release/%(version)s/source/'] +sources = ['boost_%s.tar.gz' % '_'.join(version.split('.'))] +checksums = ['c0685b68dd44cc46574cce86c4e17c0f611b15e195be9848dfd0769a0a207628'] + +dependencies = [ + ('bzip2', '1.0.8'), + ('zlib', '1.2.13'), + ('XZ', '5.4.4'), + ('zstd', '1.5.5'), + ('ICU', '74.1'), +] + +configopts = '--without-libraries=python' + +boost_mpi = True +tagged_layout = True + +moduleclass = 'devel' diff --git a/easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2-foss-2023b.eb b/easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2-foss-2023b.eb new file mode 100644 index 00000000000..950f31dba26 --- /dev/null +++ b/easybuild/easyconfigs/e/ESPResSo/ESPResSo-4.2.2-foss-2023b.eb @@ -0,0 +1,55 @@ +easyblock = 'CMakeMake' + +name = 'ESPResSo' +version = '4.2.2' + +homepage = 'https://espressomd.org/wordpress' +description = """A software package for performing and analyzing scientific Molecular Dynamics simulations.""" + +source_urls = ['https://github.com/espressomd/espresso/releases/download/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['2bc02f91632b0030f1203759768bd718bd8a0005f72696980b12331b4bfa0d76'] + +toolchain = {'name': 'foss', 'version': '2023b'} +toolchainopts = {'usempi': True, 'pic': True} + +builddependencies = [('CMake', '3.27.6')] + +dependencies = [ + ('Python', '3.11.5'), + ('SciPy-bundle', '2023.11'), + ('Boost.MPI', '1.83.0'), + ('HDF5', '1.14.3'), + ('Mesa', '23.1.9'), + ('GSL', '2.7'), + ('IPython', '8.17.2'), + ('Pint', '0.24'), +] + +configopts = ' -DCMAKE_SKIP_RPATH=OFF -DWITH_TESTS=ON -DWITH_CUDA=OFF' +# make sure the right Python is used (note: -DPython3_EXECUTABLE or -DPython_EXECUTABLE does not work!) +configopts += ' -DPYTHON_EXECUTABLE=$EBROOTPYTHON/bin/python ' + +runtest = 'check_unit_tests && make check_python' + +modextrapaths = {'PYTHONPATH': ['lib/python%(pyshortver)s/site-packages']} + +_binaries = ['ipypresso', 'pypresso'] +_libs = [ + 'Espresso_config', 'Espresso_core', 'Espresso_script_interface', 'Espresso_shapes', + '_init', 'analyze', 'code_info', 'electrokinetics', 'galilei', + 'integrate', 'interactions', 'lb', 'particle_data', 'polymer', 'profiler', + 'script_interface', 'system', 'thermostat', 'utils', 'version', +] + +_lib_path = 'lib/python%(pyshortver)s/site-packages/espressomd' + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in _binaries] + + [_lib_path + '/%s.' % x + SHLIB_EXT for x in _libs], + 'dirs': ['bin', 'lib'] +} + +sanity_check_commands = ['pypresso -h', 'ipypresso -h'] + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/p/Pint/Pint-0.24-GCCcore-13.2.0.eb b/easybuild/easyconfigs/p/Pint/Pint-0.24-GCCcore-13.2.0.eb new file mode 100644 index 00000000000..40b50dbb060 --- /dev/null +++ b/easybuild/easyconfigs/p/Pint/Pint-0.24-GCCcore-13.2.0.eb @@ -0,0 +1,43 @@ +easyblock = 'PythonBundle' + +name = 'Pint' +version = '0.24' + +homepage = 'https://github.com/hgrecco/pint' +description = """Pint is a Python package to define, operate and +manipulate physical quantities: the product of a numerical value and a +unit of measurement. It allows arithmetic operations between them and +conversions from and to different units.""" + +toolchain = {'name': 'GCCcore', 'version': '13.2.0'} + +builddependencies = [ + ('binutils', '2.40'), + ('hatchling', '1.18.0'), +] + +dependencies = [ + ('Python', '3.11.5'), +] + +use_pip = True + +exts_list = [ + ('appdirs', '1.4.4', { + 'checksums': ['7d5d0167b2b1ba821647616af46a749d1c653740dd0d2415100fe26e27afdf41'], + }), + ('flexcache', '0.3', { + 'checksums': ['18743bd5a0621bfe2cf8d519e4c3bfdf57a269c15d1ced3fb4b64e0ff4600656'], + }), + ('flexparser', '0.3.1', { + 'checksums': ['36f795d82e50f5c9ae2fde1c33f21f88922fdd67b7629550a3cc4d0b40a66856'], + }), + (name, version, { + 'sources': [SOURCELOWER_TAR_GZ], + 'checksums': ['c6c7c027b821413db1ac46b3b7bd296592848b5aec29a88cfc6e378fd1371903'], + }), +] + +sanity_pip_check = True + +moduleclass = 'numlib'