Merge branch 'ase-2023' into '2023'

ASE

See merge request software-team/easybuild!1432

Golden_Repo/a/ASE/ASE-3.22.1-foss-2022a.eb

+easyblock = 'PythonBundle'
+
+name = 'ASE'
+version = '3.22.1'
+
+homepage = 'https://wiki.fysik.dtu.dk/ase'
+description = """ASE is a python package providing an open source Atomic Simulation Environment
+ in the Python scripting language.
+
+From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations
+in C of functions in ASE.  ASE uses it automatically when installed."""
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+
+dependencies = [
+    ('Python', '3.10.4'),
+    ('SciPy-bundle', '2022.05', '', ('gcccoremkl', '11.3.0-2022.1.0')),
+    ('Flask', '2.2.2'),
+    ('matplotlib', '3.5.2'),
+    ('Tkinter', '%(pyver)s'),     # Needed by GUI of ASE
+    ('spglib-python', '2.0.0'),  # optional
+]
+
+use_pip = True
+sanity_pip_check = True
+
+exts_list = [
+    ('pytest-mock', '3.8.2', {
+        'checksums': ['77f03f4554392558700295e05aed0b1096a20d4a60a4f3ddcde58b0c31c8fca2'],
+    }),
+    ('ase', version, {
+        'patches': [
+            'ASE-3.22.1-Compatibility-with-pytest-from-Python-3-10.patch',
+            'ASE-3.22.1-Compatibility-with-pytest-part-2.patch',
+            'ASE-3.22.1-Compatibility-with-Scipy-2022-05.patch',
+            'ASE-3.22.1-Compatibility-with-Flask-2-2-2.patch',
+        ],
+        'checksums': [
+            '004df6b0ea04b1114c790fadfe45d4125eb0e53125c66a93425af853d82ab432',  # ase-3.22.1.tar.gz
+            # ASE-3.22.1-Compatibility-with-pytest-from-Python-3-10.patch
+            '8184765ecc9e14081b183fee5c4470da716d77caa67c25164018ac1fdd225eac',
+            # ASE-3.22.1-Compatibility-with-pytest-part-2.patch
+            '3a3473912f5f96ffc625119d87227781ba4ea581de15d4af6a58ba960cdf4601',
+            # ASE-3.22.1-Compatibility-with-Scipy-2022-05.patch
+            'c1cb07160b063d432f098efd40dd4b3c9f015b7966572c838a908613a482e0c8',
+            # ASE-3.22.1-Compatibility-with-Flask-2-2-2.patch
+            '2a05f98291dc970cb759904988783d1ecc3512ba6a0da852af1d3205667b398d',
+        ],
+    }),
+    ('ase-ext', '20.9.0', {
+        'checksums': ['a348b0e42cf9fdd11f04b3df002b0bf150002c8df2698ff08d3c8fc7a1223aed'],
+    }),
+]
+
+sanity_check_paths = {
+    'files': ['bin/ase'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+# make sure Tkinter is available, otherwise 'ase gui' will not work
+sanity_check_commands = ["python -c 'import tkinter' "]
+
+moduleclass = 'chem'

Golden_Repo/c/cppy/cppy-1.2.1-GCCcore-11.3.0.eb

+easyblock = 'PythonPackage'
+
+name = 'cppy'
+version = '1.2.1'
+
+homepage = "https://github.com/nucleic/cppy"
+description = """A small C++ header library which makes it easier to write
+Python extension modules. The primary feature is a PyObject smart pointer
+which automatically handles reference counting and provides convenience
+methods for performing common object operations."""
+
+
+toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
+
+builddependencies = [('binutils', '2.38')]
+
+dependencies = [
+    ('Python', '3.10.4'),
+]
+
+sources = ['%(name)s-%(version)s.tar.gz']
+checksums = ['83b43bf17b1085ac15c5debdb42154f138b928234b21447358981f69d0d6fe1b']
+
+download_dep_fail = True
+sanity_pip_check = True
+use_pip = True
+
+moduleclass = 'tools'

Golden_Repo/f/Flask/Flask-2.2.2-GCCcore-11.3.0.eb

+easyblock = 'PythonBundle'
+
+name = 'Flask'
+version = '2.2.2'
+
+homepage = 'https://www.palletsprojects.com/p/flask/'
+description = """
+Flask is a lightweight WSGI web application framework. It is designed to make
+getting started quick and easy, with the ability to scale up to complex
+applications.
+This module includes the Flask extensions: Flask-Cors"""
+
+toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
+
+dependencies = [
+    ('Python', '3.10.4'),
+]
+
+builddependencies = [('binutils', '2.38')]
+
+use_pip = True
+sanity_pip_check = True
+
+exts_list = [
+    ('itsdangerous', '2.1.2', {
+        'checksums': ['5dbbc68b317e5e42f327f9021763545dc3fc3bfe22e6deb96aaf1fc38874156a'],
+    }),
+    ('Werkzeug', version, {
+        'checksums': ['7ea2d48322cc7c0f8b3a215ed73eabd7b5d75d0b50e31ab006286ccff9e00b8f'],
+    }),
+    ('asgiref', '3.5.2', {
+        'checksums': ['4a29362a6acebe09bf1d6640db38c1dc3d9217c68e6f9f6204d72667fc19a424'],
+    }),
+    (name, version, {
+        'checksums': ['642c450d19c4ad482f96729bd2a8f6d32554aa1e231f4f6b4e7e5264b16cca2b'],
+    }),
+    ('Flask-Cors', '3.0.10', {
+        'checksums': ['b60839393f3b84a0f3746f6cdca56c1ad7426aa738b70d6c61375857823181de'],
+    }),
+    ('cachelib', '0.9.0', {
+        'checksums': ['38222cc7c1b79a23606de5c2607f4925779e37cdcea1c2ad21b8bae94b5425a5'],
+    }),
+    ('Flask-Session', '0.4.0', {
+        'checksums': ['c9ed54321fa8c4ca0132ffd3369582759eda7252fb4b3bee480e690d1ba41f46'],
+    }),
+]
+
+sanity_check_paths = {
+    'files': ['bin/flask'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+sanity_check_commands = ['flask --version']
+
+moduleclass = 'lib'

Golden_Repo/m/matplotlib/matplotlib-3.5.2-gcccoremkl-11.3.0-2022.1.0.eb

+easyblock = 'PythonBundle'
+
+name = 'matplotlib'
+version = '3.5.2'
+
+homepage = 'https://matplotlib.org'
+description = """matplotlib is a python 2D plotting library which produces publication quality figures in a variety of
+ hardcopy formats and interactive environments across platforms. matplotlib can be used in python scripts, the python
+ and ipython shell, web application servers, and six graphical user interface toolkits."""
+
+toolchain = {'name': 'gcccoremkl', 'version': '11.3.0-2022.1.0'}
+
+builddependencies = [
+    ('pkgconf', '1.8.0'),
+    ('cppy', '1.2.1')
+]
+
+dependencies = [
+    ('Python', '3.10.4'),
+    ('SciPy-bundle', '2022.05', '', ('gcccoremkl', '11.3.0-2022.1.0')),
+    ('libpng', '1.6.37'),
+    ('freetype', '2.12.1'),
+    ('Tkinter', '%(pyver)s'),
+    ('Pillow-SIMD', '9.2.0'),
+    ('Qhull', '2020.2')
+]
+
+use_pip = True
+sanity_pip_check = True
+
+# avoid that matplotlib downloads and builds its own copies of freetype and qhull
+_fix_setup = "sed -e 's/#system_freetype = False/system_freetype = True/g' "
+_fix_setup += "-e 's/#system_qhull = False/system_qhull = True/g' mplsetup.cfg.template >mplsetup.cfg && "
+
+_include_path = "export CPLUS_INCLUDE_PATH=$EBROOTFREETYPE/include/freetype2:${CPLUS_INCLUDE_PATH} && "
+
+exts_list = [
+    ('fonttools', '4.34.0', {
+        'modulename': 'fontTools',
+        'source_tmpl': SOURCE_ZIP,
+        'checksums': ['73d3fab85790f076d56db431bfdf9ce51b566816ff74d51e050e11ab1ffa8f8b'],
+    }),
+    ('Cycler', '0.11.0', {
+        'modulename': 'cycler',
+        'source_tmpl': 'cycler-%(version)s.tar.gz',
+        'source_urls': ['https://pypi.python.org/packages/source/C/Cycler'],
+        'checksums': ['9c87405839a19696e837b3b818fed3f5f69f16f1eec1a1ad77e043dcea9c772f'],
+    }),
+    ('kiwisolver', '1.4.3', {
+        'source_urls': ['https://pypi.python.org/packages/source/k/kiwisolver'],
+        'checksums': ['ab8a15c2750ae8d53e31f77a94f846d0a00772240f1c12817411fa2344351f86'],
+    }),
+    (name, version, {
+        'preinstallopts': _fix_setup + _include_path,
+        'source_urls': ['https://pypi.python.org/packages/source/m/matplotlib'],
+        'checksums': ['48cf850ce14fa18067f2d9e0d646763681948487a8080ec0af2686468b4607a2'],
+    }),
+]
+
+sanity_check_commands = [
+    """python -c 'import matplotlib; matplotlib.use("Agg"); import matplotlib.pyplot' """,
+    "python -c 'from mpl_toolkits.mplot3d import Axes3D'",
+]
+
+# use non-interactive plotting backend as default
+# see https://matplotlib.org/tutorials/introductory/usage.html#what-is-a-backend
+modextravars = {'MPLBACKEND': 'Agg'}
+
+moduleclass = 'vis'

Golden_Repo/q/Qhull/Qhull-2020.2-GCCcore-11.3.0.eb

+easyblock = 'CMakeMake'
+
+name = 'Qhull'
+version = '2020.2'
+
+homepage = 'http://www.qhull.org'
+
+description = """
+ Qhull computes the convex hull, Delaunay triangulation, Voronoi diagram,
+ halfspace intersection about a point, furthest-site Delaunay triangulation,
+ and furthest-site Voronoi diagram. The source code runs in 2-d, 3-d, 4-d, and
+ higher dimensions. Qhull implements the Quickhull algorithm for computing the
+ convex hull.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['http://www.qhull.org/download/']
+sources = ['%(namelower)s-%(version_major)s-src-8.0.2.tgz']
+checksums = ['b5c2d7eb833278881b952c8a52d20179eab87766b00b865000469a45c1838b7e']
+
+builddependencies = [
+    ('binutils', '2.38'),
+    ('CMake', '3.23.1'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/qhull', 'lib/libqhull_r.%s' % SHLIB_EXT,
+              'lib/pkgconfig/qhull_r.pc'],
+    'dirs': [],
+}
+
+modextrapaths = {
+    'CPATH': ['qhull/include'],
+}
+
+parallel = 1
+
+moduleclass = 'math'

Golden_Repo/s/spglib-python/spglib-python-2.0.0-foss-2022a.eb

+easyblock = 'PythonPackage'
+
+name = 'spglib-python'
+version = '2.0.0'
+
+homepage = 'https://pypi.python.org/pypi/spglib'
+description = "Spglib for Python. Spglib is a library for finding and handling crystal symmetries written in C."
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+
+source_urls = ['https://pypi.python.org/packages/source/%(nameletter)s/spglib']
+sources = ['spglib-%(version)s.tar.gz']
+checksums = ['cbbd5e1d6096577c58b2fa47a5ea4f433a1932e5bc1cd1b691ea387c1b2e9974']
+
+dependencies = [
+    ('Python', '3.10.4'),
+    ('SciPy-bundle', '2022.05', '', ('gcccoremkl', '11.3.0-2022.1.0')),
+]
+
+download_dep_fail = True
+use_pip = True
+
+sanity_pip_check = True
+
+options = {'modulename': 'spglib'}
+
+moduleclass = 'chem'

Golden_Repo/t/Tk/Tk-8.6.12-GCCcore-11.3.0.eb

+easyblock = 'ConfigureMake'
+
+name = 'Tk'
+version = '8.6.12'
+
+homepage = 'https://www.tcl.tk/'
+description = """Tk is an open source, cross-platform widget toolchain that provides a library of basic elements for
+ building a graphical user interface (GUI) in many different programming languages."""
+
+toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
+
+source_urls = ["https://prdownloads.sourceforge.net/tcl"]
+sources = ['%(namelower)s%(version)s-src.tar.gz']
+patches = ['Tk-8.6.4_different-prefix-with-tcl.patch']
+checksums = [
+    '12395c1f3fcb6bed2938689f797ea3cdf41ed5cb6c4766eec8ac949560310630',  # tk8.6.12-src.tar.gz
+    '7a6daa8349393af3d340e774aebf07c7410c51e01bc654ceb3679877063b961d',  # Tk-8.6.4_different-prefix-with-tcl.patch
+]
+
+builddependencies = [('binutils', '2.38')]
+dependencies = [
+    ('Tcl', version),
+    ('X11', '20220504'),
+    ('zlib', '1.2.12'),
+]
+
+configopts = '--enable-threads --with-tcl=$EBROOTTCL/lib CFLAGS="-I$EBROOTTCL/include"'
+
+installopts = "&& make install-private-headers"
+
+postinstallcmds = ["ln -s wish%(version_major_minor)s %(installdir)s/bin/wish"]
+
+sanity_check_paths = {
+    'files': ["bin/wish", "lib/tkConfig.sh", "include/tkInt.h"],
+    'dirs': [],
+}
+
+start_dir = 'unix'
+
+moduleclass = 'vis'

Golden_Repo/t/Tkinter/Tkinter-3.10.4-GCCcore-11.3.0.eb

+name = 'Tkinter'
+version = '3.10.4'
+
+homepage = 'https://python.org/'
+description = "Tkinter module, built with the Python buildsystem"
+
+toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://www.python.org/ftp/python/%(version)s/']
+sources = ['Python-%(version)s.tgz']
+checksums = ['f3bcc65b1d5f1dc78675c746c98fcee823c038168fc629c5935b044d0911ad28']
+
+builddependencies = [
+    ('binutils', '2.38'),
+    ('libffi', '3.4.2'),
+]
+
+dependencies = [
+    ('Python', '3.10.4'),
+    ('Tk', '8.6.12'),
+    ('zlib', '1.2.12'),
+]
+
+moduleclass = 'lang'

acls.yml

@@ -780,6 +780,9 @@ software:
   - name: 'PyYAML'
     owner: 'strube1'
     base: True
+  - name: 'Qhull'
+    owner: 'strube1'
+    base: True
   - name: 'R'
     owner: 'strube1'
     base: True