Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…

…asyconfigs into 20241010154911_new_pr_PySCF270

easybuild/easyconfigs/a/at-spi2-atk/at-spi2-atk-2.38.0-GCCcore-13.3.0.eb

@@ -0,0 +1,37 @@
+easyblock = 'MesonNinja'
+
+name = 'at-spi2-atk'
+version = '2.38.0'
+
+homepage = 'https://wiki.gnome.org/Accessibility'
+description = "AT-SPI 2 toolkit bridge"
+
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
+
+source_urls = [FTPGNOME_SOURCE]
+sources = [SOURCELOWER_TAR_XZ]
+checksums = ['cfa008a5af822b36ae6287f18182c40c91dd699c55faa38605881ed175ca464f']
+
+builddependencies = [
+    ('binutils', '2.42'),
+    ('Meson', '1.4.0'),
+    ('Ninja', '1.12.1'),
+    ('pkgconf', '2.2.0'),
+]
+
+dependencies = [
+    ('GLib', '2.80.4'),
+    ('DBus', '1.15.8'),
+    ('at-spi2-core', '2.54.0'),
+    ('libxml2', '2.12.7'),
+    ('ATK', '2.38.0'),
+]
+
+configopts = "--libdir lib "
+
+sanity_check_paths = {
+    'files': ['lib/libatk-bridge-2.0.%s' % SHLIB_EXT],
+    'dirs': [],
+}
+
+moduleclass = 'vis'

easybuild/easyconfigs/a/at-spi2-core/at-spi2-core-2.54.0-GCCcore-13.3.0.eb

@@ -0,0 +1,40 @@
+easyblock = 'MesonNinja'
+
+name = 'at-spi2-core'
+version = '2.54.0'
+
+homepage = 'https://wiki.gnome.org/Accessibility'
+description = """
+ Assistive Technology Service Provider Interface.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
+
+source_urls = [FTPGNOME_SOURCE]
+sources = [SOURCELOWER_TAR_XZ]
+checksums = ['d7eee7e75beddcc272cedc2b60535600f3aae6e481589ebc667afc437c0a6079']
+
+builddependencies = [
+    ('binutils', '2.42'),
+    ('Meson', '1.4.0'),
+    ('Ninja', '1.12.1'),
+    ('GObject-Introspection', '1.80.1'),
+    ('gettext', '0.22.5'),
+    ('pkgconf', '2.2.0'),
+]
+
+dependencies = [
+    ('GLib', '2.80.4'),
+    ('DBus', '1.15.8'),
+    ('X11', '20240607'),
+]
+
+# Hard disable Dbus broker detection and (potential) use of systemd
+configopts = "--libdir lib -Duse_systemd=false -Ddefault_bus=dbus-daemon"
+
+sanity_check_paths = {
+    'files': ['lib/libatspi.%s' % SHLIB_EXT],
+    'dirs': [],
+}
+
+moduleclass = 'vis'

easybuild/easyconfigs/c/CPPE/CPPE-0.3.1-GCC-12.3.0.eb

@@ -0,0 +1,49 @@
+easyblock = 'CMakeMake'
+
+name = 'CPPE'
+version = '0.3.1'
+
+homepage = 'https://github.com/maxscheurer/cppe'
+description = """CPPE is an open-source, light-weight C++ and Python library for Polarizable
+Embedding (PE)1,2 calculations. It provides an easy-to-use API to implement PE
+for ground-state self-consistent field (SCF) calculations and post-SCF methods.
+A convenient Python interface is also available."""
+
+toolchain = {'name': 'GCC', 'version': '12.3.0'}
+
+github_account = 'maxscheurer'
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = ['v%(version)s.tar.gz']
+checksums = ['38d4230ba3ace78936049c23ad4b1fe9e704fd250ec57cc9733cb3904b62cf7c']
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+]
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('pybind11', '2.11.1'),
+]
+
+exts_defaultclass = 'PythonPackage'
+exts_default_options = {
+    'source_urls': [PYPI_SOURCE],
+    'download_dep_fail': True,
+    'use_pip': True,
+    'sanity_pip_check': True,
+}
+
+exts_list = [
+    ('cppe', version, {
+        'checksums': ['b0aef578d6919f8c103d4d4a9fcd3db481bd73c59c157985f52bf62477425d6c'],
+    }),
+]
+
+sanity_check_paths = {
+    'files': ['lib/libcppe.%s' % SHLIB_EXT],
+    'dirs': ['include/cppe', 'lib/python%(pyshortver)s/site-packages', 'share/cmake'],
+}
+
+modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+
+moduleclass = 'chem'

easybuild/easyconfigs/d/Dask-ML/Dask-ML-2022.5.27-foss-2022a.eb

@@ -0,0 +1,51 @@
+easyblock = 'PythonBundle'
+
+name = 'Dask-ML'
+version = '2022.5.27'
+
+homepage = 'http://ml.dask.org/'
+description = """
+Dask-ML provides scalable machine learning in Python using Dask alongside popular machine
+learning libraries like Scikit-Learn, XGBoost, and others.
+"""
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+
+dependencies = [
+    ('Python', '3.10.4'),
+    ('scikit-learn', '1.1.2'),
+    ('dask', '2022.10.0'),
+    ('numba', '0.56.4'),
+    ('SciPy-bundle', '2022.05'),
+]
+
+use_pip = True
+sanity_pip_check = True
+
+exts_list = [
+    ('sparse', '0.14.0', {
+        'checksums': ['5f5827a37f6cd6f6730a541f994c95c60a3ae2329e01f4ba21ced5339aea0098'],
+    }),
+    ('dask-glm', '0.3.2', {
+        'checksums': ['c947a566866698a01d79978ae73233cb5e838ad5ead6085143582c5e930b9a4a'],
+    }),
+    ('versioneer', '0.29', {
+        'checksums': ['5ab283b9857211d61b53318b7c792cf68e798e765ee17c27ade9f6c924235731'],
+    }),
+    ('distributed', '2022.10.0', {
+        'checksums': ['dcfbc9c528bcd9e4f9686e673956a90172826395ac5b258039e580777d50782f'],
+    }),
+    ('multipledispatch', '1.0.0', {
+        'checksums': ['5c839915465c68206c3e9c473357908216c28383b425361e5d144594bf85a7e0'],
+    }),
+    ('packaging', '20.4', {
+        'checksums': ['4357f74f47b9c12db93624a82154e9b120fa8293699949152b22065d556079f8'],
+    }),
+    (name, version, {
+        'modulename': 'dask_ml',
+        'sources': ['dask-ml-%(version)s.tar.gz'],
+        'checksums': ['6369d3934192bcc1923fcee84c3fb8fbcceca102137901070ba3f1d9e386cce4'],
+    }),
+]
+
+moduleclass = 'ai'

easybuild/easyconfigs/e/exiv2/exiv2-0.28.3-GCCcore-13.3.0.eb

@@ -0,0 +1,38 @@
+easyblock = 'CMakeMake'
+
+name = 'exiv2'
+version = '0.28.3'
+
+homepage = 'http://www.exiv2.org'
+description = """
+ Exiv2 is a C++ library and a command line utility to manage image metadata. It provides fast and easy read and write
+ access to the Exif, IPTC and XMP metadata of digital images in various formats. Exiv2 is available as free software and
+ with a commercial license, and is used in many projects.
+"""
+
+
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
+
+source_urls = ['https://github.com/Exiv2/exiv2/archive/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['1315e17d454bf4da3cc0edb857b1d2c143670f3485b537d0f946d9ed31d87b70']
+
+builddependencies = [
+    ('binutils', '2.42'),
+    ('CMake', '3.29.3'),
+]
+
+dependencies = [
+    ('expat', '2.6.2'),
+    ('Brotli', '1.1.0'),
+    ('inih', '58'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/exiv2', 'lib/libexiv2.%s' % SHLIB_EXT],
+    'dirs': []
+}
+
+sanity_check_commands = ["exiv2 --help"]
+
+moduleclass = 'vis'

easybuild/easyconfigs/f/FLINT/FLINT-3.1.2-gfbf-2024a.eb

@@ -0,0 +1,45 @@
+easyblock = 'CMakeMake'
+
+name = 'FLINT'
+version = '3.1.2'
+
+homepage = 'https://www.flintlib.org/'
+
+description = """FLINT (Fast Library for Number Theory) is a C library in support of computations
+ in number theory. Operations that can be performed include conversions, arithmetic, computing GCDs,
+ factoring, solving linear systems, and evaluating special functions. In addition, FLINT provides
+ various low-level routines for fast arithmetic. FLINT is extensively documented and tested."""
+
+toolchain = {'name': 'gfbf', 'version': '2024a'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://www.flintlib.org']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['fdb3a431a37464834acff3bdc145f4fe8d0f951dd5327c4c6f93f4cbac5c2700']
+
+builddependencies = [
+    ('CMake', '3.29.3'),
+    ('Python', '3.12.3'),
+]
+
+dependencies = [
+    ('GMP', '6.3.0'),
+    ('MPFR', '4.2.1'),
+    ('NTL', '11.5.1'),
+]
+
+# Make flexiblas the first to be found and used to avoid linking openblas.
+preconfigopts = 'sed -i "s/PATH_SUFFIXES openblas/PATH_SUFFIXES flexiblas openblas/g;'
+preconfigopts += 's/accelerate openblas/accelerate flexiblas openblas/g" '
+preconfigopts += '%(builddir)s/%(namelower)s-%(version)s/CMake/FindCBLAS.cmake && '
+
+configopts = '-DWITH_NTL=on -DBUILD_TESTING=yes'
+
+runtest = 'test'
+
+sanity_check_paths = {
+    'files': ['lib/lib%%(namelower)s.%s' % SHLIB_EXT],
+    'dirs': ['include'],
+}
+
+moduleclass = 'math'

easybuild/easyconfigs/f/fmt/fmt-11.0.2-GCCcore-13.3.0.eb

@@ -0,0 +1,26 @@
+easyblock = 'CMakeMake'
+
+name = 'fmt'
+version = '11.0.2'
+
+homepage = 'http://fmtlib.net/'
+description = "fmt (formerly cppformat) is an open-source formatting library."
+
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/fmtlib/fmt/releases/download/%(version)s/']
+sources = ['fmt-%(version)s.zip']
+checksums = ['40fc58bebcf38c759e11a7bd8fdc163507d2423ef5058bba7f26280c5b9c5465']
+
+builddependencies = [
+    ('binutils', '2.42'),
+    ('CMake', '3.29.3'),
+]
+
+sanity_check_paths = {
+    'files': ['lib/libfmt.a'],
+    'dirs': ['include/fmt', 'lib/cmake'],
+}
+
+moduleclass = 'lib'

easybuild/easyconfigs/g/GEOS/GEOS-3.12.2-GCC-13.3.0.eb

@@ -0,0 +1,27 @@
+easyblock = 'CMakeMake'
+
+name = 'GEOS'
+version = '3.12.2'
+
+homepage = 'https://trac.osgeo.org/geos'
+description = """GEOS (Geometry Engine - Open Source) is a C++ port of the Java Topology Suite (JTS)"""
+
+toolchain = {'name': 'GCC', 'version': '13.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://download.osgeo.org/geos/']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['34c7770bf0090ee88488af98767d08e779f124fa33437e0aabec8abd4609fec6']
+
+builddependencies = [('CMake', '3.29.3')]
+
+# Build static and shared libraries
+configopts = ['', '-DBUILD_SHARED_LIBS=OFF']
+
+sanity_check_paths = {
+    'files': ['bin/geos-config', 'lib/libgeos.%s' % SHLIB_EXT, 'lib/libgeos.a', 'lib/libgeos_c.%s' % SHLIB_EXT,
+              'include/geos.h'],
+    'dirs': [],
+}
+
+moduleclass = 'math'

easybuild/easyconfigs/g/GraphicsMagick/GraphicsMagick-1.3.45-GCCcore-13.3.0.eb

@@ -0,0 +1,51 @@
+easyblock = 'ConfigureMake'
+
+name = 'GraphicsMagick'
+version = '1.3.45'
+
+homepage = 'http://www.graphicsmagick.org/'
+description = """GraphicsMagick is the swiss army knife of image processing."""
+
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = [
+    SOURCEFORGE_SOURCE,
+    'ftp://ftp.graphicsmagick.org/pub/GraphicsMagick/%(version_major_minor)s/',
+]
+sources = [SOURCE_TAR_XZ]
+patches = [
+    'GraphicsMagick_pkgconfig_libtiff.patch'
+]
+checksums = [
+    {'GraphicsMagick-1.3.45.tar.xz': 'dcea5167414f7c805557de2d7a47a9b3147bcbf617b91f5f0f4afe5e6543026b'},
+    {'GraphicsMagick_pkgconfig_libtiff.patch': '25b4c5361f30e23c809a078ac4b26e670d2b8341496323480037e2095d969294'},
+]
+
+builddependencies = [
+    ('binutils', '2.42'),
+    ('Autotools', '20231222'),
+]
+
+dependencies = [
+    ('X11', '20240607'),
+    ('bzip2', '1.0.8'),
+    ('freetype', '2.13.2'),
+    ('libpng', '1.6.43'),
+    ('libjpeg-turbo', '3.0.1'),
+    ('LibTIFF', '4.6.0'),
+    ('libxml2', '2.12.7'),
+    ('XZ', '5.4.5'),
+    ('zlib', '1.3.1'),
+    ('Ghostscript', '10.03.1'),
+]
+
+modextrapaths = {'CPATH': ['include/GraphicsMagick']}
+
+sanity_check_paths = {
+    'files': ['bin/gm', 'lib/libGraphicsMagick.a', 'lib/libGraphicsMagick++.a',
+              'lib/libGraphicsMagickWand.a'],
+    'dirs': ['include/GraphicsMagick', 'lib/pkgconfig'],
+}
+
+moduleclass = 'vis'