adding easyconfigs: DFTB+-24.1-foss-2023a.eb, libmbd-0.12.6-foss-2023…

…a.eb, ELSI-2.11.0-foss-2023a-PEXSI.eb, NTPoly-3.1.0-foss-2023a.eb and patches: ELSI-2.11.0_bison_3.8_compat.patch

easybuild/easyconfigs/d/DFTB+/DFTB+-24.1-foss-2023a.eb

@@ -0,0 +1,93 @@
+easyblock = 'CMakeMake'
+
+name = 'DFTB+'
+version = '24.1'
+
+homepage = 'https://www.dftb-plus.info'
+description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
+It is based on the Density Functional Tight Binding (DFTB) method, containing
+almost all of the useful extensions which have been developed for the DFTB
+framework so far.  Using DFTB+ you can carry out quantum mechanical simulations
+like with ab-initio density functional theory based packages, but in an
+approximate way gaining typically around two order of magnitude in speed."""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'usempi': True, 'openmp': True, 'pic': True}
+
+_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
+_external_extract = 'mkdir -p %s && tar -C %s' % (_external_dir, _external_dir)
+_external_extract += ' --strip-components=1 -xzf %%s'
+
+source_urls = ['https://github.com/dftbplus/dftbplus/releases/download/%(version)s']
+sources = [
+    'dftbplus-%(version)s.tar.xz',
+    {
+        # Slater-Koster (slakos) data for testing
+        'source_urls': ['https://github.com/dftbplus/testparams/archive'],
+        'download_filename': 'fbe3d62127d86bd8e49ad25a1e5793e6a095e8e7.tar.gz',
+        'filename': 'slakos-data-%(version)s.tar.gz',
+        'extract_cmd': _external_extract % ('slakos', 'slakos'),
+    },
+    {
+        # GBSA (gbsa) data for testing
+        'source_urls': ['https://github.com/grimme-lab/gbsa-parameters/archive'],
+        'download_filename': '6836c4d997e4135e418cfbe273c96b1a3adb13e2.tar.gz',
+        'filename': 'gbsa-data-%(version)s.tar.gz',
+        'extract_cmd': _external_extract % ('gbsa', 'gbsa'),
+    },
+]
+checksums = [
+    {'dftbplus-24.1.tar.xz': '3bc405d1ab834b6b145ca671fb44565ec50a6f576e9e18e7a1ae2c613a311321'},
+    {'slakos-data-24.1.tar.gz': '78a0494c2ff9216d6a9199ba07d632b18b809e0198f43905c044b5748bde488d'},
+    {'gbsa-data-24.1.tar.gz': 'd464f9f7b1883d1353b433d0c7eae2f5606af092d9b51d38e9ed15e072610a79'},
+]
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+    ('pkgconf', '1.9.5'),
+    ('git', '2.41.0', '-nodocs'),
+]
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('DFTD4', '3.7.0'),
+    ('ELSI', '2.11.0', '-PEXSI'),
+    ('libmbd', '0.12.6'),
+]
+
+# Prefer dependencies from EB than bundled sources
+configopts = '-DHYBRID_CONFIG_METHODS="Find;Submodule;Fetch" '
+configopts += '-DWITH_MPI=1 -DWITH_OMP=1 -DWITH_SDFTD3=1 -DWITH_ELSI=1 -DWITH_MBD=1 -DWITH_UNIT_TESTS=1 '
+configopts += '-DBUILD_SHARED_LIBS=1 -DWITH_API=1 -DWITH_PYTHON=0 '  # Python bindings installed as extension
+configopts += '-DSCALAPACK_LIBRARY="$LIBSCALAPACK" '
+
+runtest = 'test'
+
+exts_defaultclass = 'PythonPackage'
+exts_default_options = {
+    'download_dep_fail': True,
+    'use_pip': True,
+    'runtest': False,
+}
+exts_list = [
+    ('dptools', version, {
+        'source_tmpl': 'dftbplus-%(version)s.tar.xz',
+        'source_urls': ['https://github.com/dftbplus/dftbplus/releases/download/%(version)s'],
+        'start_dir': 'tools/dptools',
+        'checksums': ['3bc405d1ab834b6b145ca671fb44565ec50a6f576e9e18e7a1ae2c613a311321'],
+    }),
+]
+
+sanity_check_paths = {
+    'files': ['bin/' + x for x in ['dftb+', 'dp_bands', 'dp_dos', 'gen2cif', 'gen2xyz', 'makecube',
+                                   'modes', 'repeatgen', 'straingen', 'waveplot', 'xyz2gen']] +
+             ['lib/libdftbplus.%s' % SHLIB_EXT, 'lib/libmpifx.%s' % SHLIB_EXT],
+    'dirs': ['include/dftbplus', 'lib/cmake', 'lib/pkgconfig', 'lib/python%(pyshortver)s/site-packages']
+}
+
+sanity_check_commands = ["python -c 'import dptools'"]
+
+modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+
+moduleclass = 'phys'

easybuild/easyconfigs/e/ELSI/ELSI-2.11.0-foss-2023a-PEXSI.eb

@@ -0,0 +1,43 @@
+name = 'ELSI'
+version = '2.11.0'
+versionsuffix = '-PEXSI'
+
+homepage = 'https://wordpress.elsi-interchange.org/'
+description = """ELSI provides and enhances scalable, open-source software library solutions for
+ electronic structure calculations in  materials science, condensed matter physics, chemistry, and many other fields.
+ ELSI focuses on methods that solve or circumvent eigenvalue problems in electronic structure theory.
+ The ELSI infrastructure should also be useful for other challenging eigenvalue problems.
+"""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'usempi': True, 'pic': True, 'cstd': 'c++11', 'extra_fflags': '-fallow-argument-mismatch'}
+
+source_urls = ['https://gitlab.com/elsi_project/elsi_interface/-/archive/v2.11.0/']
+sources = ['elsi_interface-v%(version)s.tar.gz']
+patches = [
+    'ELSI-2.11.0_bison_3.8_compat.patch',
+]
+checksums = [
+    {'elsi_interface-v2.11.0.tar.gz': '2e6929827ed9c99a32381ed9da40482e862c28608d59d4f27db7dcbcaed1520d'},
+    {'ELSI-2.11.0_bison_3.8_compat.patch': 'a1284f5c0f442129610aa0fb463cc2b54450e3511a2fd6c871fadc21a16e9504'},
+]
+
+builddependencies = [
+    ('flex', '2.6.4'),
+    ('Bison', '3.8.2'),
+    ('CMake', '3.26.3'),
+]
+
+dependencies = [
+    ('ELPA', '2023.05.001'),
+    ('NTPoly', '3.1.0'),
+]
+
+abs_path_compilers = True
+build_internal_pexsi = True
+
+configopts = '-DENABLE_BSEPACK=ON '
+
+runtest = True
+
+moduleclass = 'math'

easybuild/easyconfigs/e/ELSI/ELSI-2.11.0_bison_3.8_compat.patch

@@ -0,0 +1,14 @@
+Make it compatible with Bison 3.7
+Author: Åke Sandgren, 20211020
+Update: Cintia Willemyns (Vrije Universiteit Brussel)
+--- elsi_interface-v2.11.0.orig/external/SCOTCH/CMakeLists.txt	2024-09-10 19:01:11.447551000 +0200
++++ elsi_interface-v2.11.0/external/SCOTCH/CMakeLists.txt	2024-09-10 19:08:44.913993743 +0200
+@@ -56,7 +56,7 @@
+   COMMAND mv ${PROJECT_BINARY_DIR}/generated/tmp2.c ${PROJECT_BINARY_DIR}/generated/parser_yy.c
+   # Versions of bison > 2.X insert a '#include tmp2.h' in tmp2.c. A simple 'mv' will not work.
+   # The file needs to remain in the directory with the old name. Hence the 'cp'
+-  COMMAND cp ${PROJECT_BINARY_DIR}/generated/tmp2.h ${PROJECT_BINARY_DIR}/generated/parser_ly.h
++  COMMAND ln -s ${PROJECT_BINARY_DIR}/generated/tmp2.h ${PROJECT_BINARY_DIR}/generated/parser_ly.h
+   COMMAND flex -Pscotchyy -o${PROJECT_BINARY_DIR}/generated/tmp1.c ${SCOTCH_DIR}/parser_ll.l
+   COMMAND mv ${PROJECT_BINARY_DIR}/generated/tmp1.c ${PROJECT_BINARY_DIR}/generated/parser_ll.c
+   DEPENDS ${SCOTCH_DIR}/parser_yy.y ${SCOTCH_DIR}/parser_ll.l ${SCOTCH_DIR}/parser_yy.h ${SCOTCH_DIR}/parser_ll.h

easybuild/easyconfigs/l/libmbd/libmbd-0.12.6-foss-2023a.eb

@@ -0,0 +1,59 @@
+easyblock = 'CMakeMake'
+
+name = 'libmbd'
+version = '0.12.6'
+
+homepage = 'https://libmbd.github.io/index.html'
+description = """
+Libmbd implements the many-body dispersion (MBD) method in several programming languages and frameworks:
+
+ - The Fortran implementation is the reference, most advanced implementation, with support for analytical 
+   gradients and distributed parallelism, and additional functionality beyond the MBD method itself. 
+   It provides a low-level and a high-level Fortran API, as well as a C API. Furthermore, Python bindings 
+   to the C API are provided.
+ - The Python/Numpy implementation is intended for prototyping, and as a high-level language reference.
+ - The Python/Tensorflow implementation is an experiment that should enable rapid prototyping of machine 
+   learning applications with MBD.
+
+The Python-based implementations as well as Python bindings to the Libmbd C API are accessible from the 
+Python package called Pymbd.
+"""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'usempi': True, 'pic': True}
+
+github_account = 'libmbd'
+source_urls = [GITHUB_SOURCE]
+sources = ['%(version)s.tar.gz']
+checksums = ['9f8154b6b2f57e78a8e33d3b315a244185e8e5ecb03661a469808af7512e761e']
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+    ('pkgconf', '1.9.5'),
+]
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('ELSI', '2.11.0', '-PEXSI'),
+]
+
+# build scripts expect either a git repo or a defined version string in a file
+_versiontag_file = '%(builddir)s/%(name)s-%(version)s/cmake/LibmbdVersionTag.cmake'
+preconfigopts = "echo 'set(VERSION_TAG \"%%(version)s\")' > %s && " % _versiontag_file
+
+configopts = "-DENABLE_SCALAPACK_MPI=ON -DENABLE_ELSI=ON "
+configopts += "-DMPIEXEC_MAX_NUMPROCS=1 "  # number of procs in the tests
+
+# make sure that built libraries (libmbd.so) in build directory are picked when running tests
+# this is required when RPATH linking is used
+pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
+
+runtest = 'test'
+
+sanity_check_paths = {
+    'files': ['lib/libmbd.%s' % SHLIB_EXT, 'include/mbd/mbd.h', 'include/mbd/mbd.mod'],
+    'dirs': ['lib/cmake/mbd'],
+}
+
+moduleclass = 'phys'

easybuild/easyconfigs/n/NTPoly/NTPoly-3.1.0-foss-2023a.eb

@@ -0,0 +1,28 @@
+easyblock = 'CMakeMake'
+
+name = 'NTPoly'
+version = '3.1.0'
+
+homepage = 'https://github.com/william-dawson/NTPoly'
+description = """is a massively parallel library for computing the functions of sparse, symmetric matrices based on 
+polynomial expansions. For sufficiently sparse matrices, most of the matrix functions 
+in NTPoly can be computed in linear time."""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'openmp': False, 'usempi': True}
+
+source_urls = ['https://github.com/william-dawson/NTPoly/archive/ntpoly-v%(version)s']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['71cd6827f20c68e384555dbcfc85422d0690e21d21d7b5d4f7375544a2755271']
+
+builddependencies = [('CMake', '3.26.3')]
+
+build_shared_libs = True
+
+sanity_check_paths = {
+    'files': ['include/%s.mod' % x for x in ['datatypesmodule', 'densitymatrixsolversmodule']] +
+    ['lib64/libNTPoly.%s' % SHLIB_EXT, 'lib/libNTPoly.%s' % SHLIB_EXT],
+    'dirs': []
+}
+
+moduleclass = 'math'