diff --git a/Golden_Repo/a/ASE/ASE-3.22.1-foss-2022a.eb b/Golden_Repo/a/ASE/ASE-3.22.1-foss-2022a.eb new file mode 100644 index 0000000000000000000000000000000000000000..14e7bd1f8e834ff8182d355ac5a67b798632d625 --- /dev/null +++ b/Golden_Repo/a/ASE/ASE-3.22.1-foss-2022a.eb @@ -0,0 +1,63 @@ +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' diff --git a/Golden_Repo/c/cppy/cppy-1.2.1-GCCcore-11.3.0.eb b/Golden_Repo/c/cppy/cppy-1.2.1-GCCcore-11.3.0.eb new file mode 100644 index 0000000000000000000000000000000000000000..1816a938378a5c3abeab443f397b02d1da7937cc --- /dev/null +++ b/Golden_Repo/c/cppy/cppy-1.2.1-GCCcore-11.3.0.eb @@ -0,0 +1,28 @@ +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' diff --git a/Golden_Repo/f/Flask/Flask-2.2.2-GCCcore-11.3.0.eb b/Golden_Repo/f/Flask/Flask-2.2.2-GCCcore-11.3.0.eb new file mode 100644 index 0000000000000000000000000000000000000000..644e98a242f86ebb5c50fa56ccd94304319a26a2 --- /dev/null +++ b/Golden_Repo/f/Flask/Flask-2.2.2-GCCcore-11.3.0.eb @@ -0,0 +1,55 @@ +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' diff --git a/Golden_Repo/m/matplotlib/matplotlib-3.5.2-gcccoremkl-11.3.0-2022.1.0.eb b/Golden_Repo/m/matplotlib/matplotlib-3.5.2-gcccoremkl-11.3.0-2022.1.0.eb new file mode 100644 index 0000000000000000000000000000000000000000..01afbfc2b1b7398c30ca83b6f7909a904ea6cc37 --- /dev/null +++ b/Golden_Repo/m/matplotlib/matplotlib-3.5.2-gcccoremkl-11.3.0-2022.1.0.eb @@ -0,0 +1,69 @@ +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' diff --git a/Golden_Repo/q/Qhull/Qhull-2020.2-GCCcore-11.3.0.eb b/Golden_Repo/q/Qhull/Qhull-2020.2-GCCcore-11.3.0.eb new file mode 100644 index 0000000000000000000000000000000000000000..da692d927dd883c66fe2cda1111c5a8cc53b147f --- /dev/null +++ b/Golden_Repo/q/Qhull/Qhull-2020.2-GCCcore-11.3.0.eb @@ -0,0 +1,40 @@ +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' diff --git a/Golden_Repo/s/spglib-python/spglib-python-2.0.0-foss-2022a.eb b/Golden_Repo/s/spglib-python/spglib-python-2.0.0-foss-2022a.eb new file mode 100644 index 0000000000000000000000000000000000000000..fe523d1843c4420624ce19f3662b1655702cf259 --- /dev/null +++ b/Golden_Repo/s/spglib-python/spglib-python-2.0.0-foss-2022a.eb @@ -0,0 +1,27 @@ +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' diff --git a/Golden_Repo/t/Tk/Tk-8.6.12-GCCcore-11.3.0.eb b/Golden_Repo/t/Tk/Tk-8.6.12-GCCcore-11.3.0.eb new file mode 100644 index 0000000000000000000000000000000000000000..423e5e231476227909fe7ca735ae1acbbba946a0 --- /dev/null +++ b/Golden_Repo/t/Tk/Tk-8.6.12-GCCcore-11.3.0.eb @@ -0,0 +1,40 @@ +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' diff --git a/Golden_Repo/t/Tkinter/Tkinter-3.10.4-GCCcore-11.3.0.eb b/Golden_Repo/t/Tkinter/Tkinter-3.10.4-GCCcore-11.3.0.eb new file mode 100644 index 0000000000000000000000000000000000000000..cc05eefb9d444c0310925583fc1a625667f4e90e --- /dev/null +++ b/Golden_Repo/t/Tkinter/Tkinter-3.10.4-GCCcore-11.3.0.eb @@ -0,0 +1,25 @@ +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' diff --git a/acls.yml b/acls.yml index 9a9530cb081ac6b9310b4cdbe86077a83bce5620..b798a9f251f46ea7eceffe45654c44c2189bde29 100644 --- a/acls.yml +++ b/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