adding easyconfigs: ESPResSo-4.2.2-foss-2023b.eb, Boost.MPI-1.83.0-go…

…mpi-2023b.eb, Pint-0.24-GCCcore-13.2.0.eb

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'

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'

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'