diff --git a/m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2023a-PySCF-2.8.0.eb b/m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2023a-PySCF-2.8.0.eb new file mode 100644 index 00000000..71011a45 --- /dev/null +++ b/m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2023a-PySCF-2.8.0.eb @@ -0,0 +1,33 @@ +# IT4Innovations +# PH 2025 + +easyblock = 'PythonPackage' + +name = 'mpi4pyscf' +version = '0.3.1' +versionsuffix = "-PySCF-2.8.0" + +homepage = 'https://github.com/pyscf/mpi4pyscf' +description = """mpi4pyscf is a plugin for PySCF which enables MPI (Message Passing Interface) parallelism.""" + +toolchain = {'name': 'foss', 'version': '2023a'} + +# clone from github and create an archive +# instalace akorat prekopiruje f2py binarky :D +sources = [SOURCE_TAR_GZ] +checksums = ['5aed366b154faf9145b395d115f26c2c6fc3048fdbfddc479abbd2250f99c454'] + +dependencies = [ + ('Python', '3.11.3'), + ('mpi4py', '3.1.4'), + ('PySCF', '2.8.0'), +] + +sanity_pip_check = False +sanity_check_commands = [ + "python3 -c 'from mpi4pyscf import scf'" +] + +modextrapaths = {'PYTHONPATH': ''} + +moduleclass = 'mpi' diff --git a/p/PyQt6/PyQt-6.8.1-GCCcore-13.2.0.eb b/p/PyQt6/PyQt-6.8.1-GCCcore-13.2.0.eb new file mode 100644 index 00000000..dc0e9670 --- /dev/null +++ b/p/PyQt6/PyQt-6.8.1-GCCcore-13.2.0.eb @@ -0,0 +1,84 @@ +# IT4Innovations +# LK 2026 + +easyblock = 'Bundle' + +name = 'PyQt6' +version = '6.8.1' + +homepage = 'https://www.riverbankcomputing.com/software/pyqt' +description = """PyQt5 is a set of Python bindings for v5 of the Qt application framework from The Qt Company. +This bundle includes PyQtWebEngine, a set of Python bindings for The Qt Company’s Qt WebEngine framework.""" + +toolchain = {'name': 'GCCcore', 'version': '13.2.0'} +toolchainopts = {'cstd': 'c++11'} + +builddependencies = [('binutils', '2.40')] +dependencies = [ + ('Python', '3.11.5'), + ('Qt6', '6.6.3'), +] + +default_easyblock = 'PythonPackage' + +local_pylibdir = '%(installdir)s/lib/python%(pyshortver)s/site-packages' + +local_pyqt6_sip_install = "sip-install --verbose --target-dir " + local_pylibdir + " " +local_pyqt6_sip_install += "--confirm-license --no-designer-plugin --no-qml-plugin --no-tools" + +local_pyqtweb_configopts = "configure.py --verbose --destdir=%s/PyQt5 " % local_pylibdir +local_pyqtweb_configopts += "--apidir=%(installdir)s/qsci --pyqt-sipdir=%(builddir)s/PyQt5-%(version)s/sip " +local_pyqtweb_configopts += "--no-stubs --no-dist-info" + +local_setup_env = "export PATH=%(installdir)s/bin:$PATH && " +local_setup_env += "export PYTHONPATH=%(installdir)s/lib/python%(pyshortver)s/site-packages:$PYTHONPATH && " +local_sipver = '6.10.0' +components = [ + ('SIP', local_sipver, { + 'source_urls': [PYPI_SOURCE], + 'sources': [SOURCELOWER_TAR_GZ], + 'checksums': ['fa0515697d4c98dbe04d9e898d816de1427e5b9ae5d0e152169109fd21f5d29c'], + 'start_dir': 'sip-%s' % local_sipver, + 'use_pip': True, + 'options': {'modulename': 'PyQt6.sip'}, + }), + ('PyQt-builder', '1.10.1', { + 'source_urls': [PYPI_SOURCE], + 'sources': [SOURCE_TAR_GZ], + 'checksums': ['967b0c7bac0331597e9f8c5b336660f173a9896830b721d6d025e14bde647e17'], + 'start_dir': 'PyQt-builder-%(version)s', + 'use_pip': True, + }), + ('PyQt6_sip', '13.10.0', { + 'source_urls': [PYPI_SOURCE], + 'sources': [SOURCELOWER_TAR_GZ], + 'checksums': ['d6daa95a0bd315d9ec523b549e0ce97455f61ded65d5eafecd83ed2aa4ae5350'], + 'start_dir': 'pyqt6_sip-%(version)s', + 'use_pip': True, + }), + (name, version, { + 'source_urls': [PYPI_SOURCE], + 'sources': [SOURCELOWER_TAR_GZ], + 'checksums': ['91d937d6166274fafd70f4dee11a8da6dbfdb0da53de05f5d62361ddf775e256'], + 'easyblock': 'Binary', + 'start_dir': 'pyqt6-%(version)s', + 'skipsteps': ['configure', 'build'], + 'install_cmd': local_setup_env + local_pyqt6_sip_install, + }), +] + +sanity_check_paths = { + 'files': ['bin/pyqt-bundle', 'bin/sip-build', 'bin/sip-install'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + "python -c 'import PyQt6.QtCore'", +] + +modextrapaths = { + 'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages', + 'QT_INSTALL_DATA': 'qsci', +} + +moduleclass = 'vis' diff --git a/p/PySCF/PySCF-2.8.0-foss-2023a.eb b/p/PySCF/PySCF-2.8.0-foss-2023a.eb new file mode 100644 index 00000000..cfe2af74 --- /dev/null +++ b/p/PySCF/PySCF-2.8.0-foss-2023a.eb @@ -0,0 +1,56 @@ +# IT4Innovations +# PH 2025 + +easyblock = 'CMakeMakeCp' + +name = 'PySCF' +version = '2.8.0' + +homepage = 'http://www.pyscf.org' +description = "PySCF is an open-source collection of electronic structure modules powered by Python." + +toolchain = {'name': 'foss', 'version': '2023a'} + +source_urls = ['https://github.com/pyscf/pyscf/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['f53ea72b25f64cc7a3345b6f1b6e3a30c1cbf550252324731a2192dafe891149'] + +builddependencies = [('CMake', '3.26.3')] + +dependencies = [ + ('Python', '3.11.3'), + ('SciPy-bundle', '2023.07'), # for numpy, scipy + ('h5py', '3.9.0'), + ('libcint', '5.4.0'), + ('libxc', '6.2.2'), + ('XCFun', '2.1.1'), +] + +exts_defaultclass = 'PythonPackage' +exts_default_options = { + 'modulename': 'pyscf.%(name)s', + 'source_urls': ['https://github.com/pyscf/%(name)s/archive/'], + 'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}], +} + +start_dir = 'pyscf/lib' + +separate_build_dir = True + +configopts = "-DBUILD_LIBCINT=OFF -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF" + +prebuildopts = "export PYSCF_INC_DIR=$EBROOTQCINT/include:$EBROOTLIBXC/lib && " + +_py_site_packages = 'lib/python%(pyshortver)s/site-packages' +files_to_copy = [(['pyscf'], _py_site_packages)] + +sanity_check_paths = { + 'files': [_py_site_packages + '/pyscf/__init__.py'], + 'dirs': [_py_site_packages + d for d in ['/pyscf/data', '/pyscf/lib']], +} + +sanity_check_commands = ["python -c 'import pyscf'"] + +modextrapaths = {'PYTHONPATH': ''} + +moduleclass = 'chem' \ No newline at end of file diff --git a/q/Qt6/Qt6-6.7.2-GCCcore-13.3.0.eb b/q/Qt6/Qt6-6.7.2-GCCcore-13.3.0.eb index 9840e42f..3b3374a3 100644 --- a/q/Qt6/Qt6-6.7.2-GCCcore-13.3.0.eb +++ b/q/Qt6/Qt6-6.7.2-GCCcore-13.3.0.eb @@ -56,7 +56,7 @@ dependencies = [ ('fontconfig', '2.15.0'), ('zlib', '1.3.1'), ('Python', '3.12.3'), - ('Python-bundle-PyPI', '2024.06'), +# ('Python-bundle-PyPI', '2024.06'), ('freetype', '2.13.2'), # WebEngine ('DBus', '1.15.8'), ('libevent', '2.1.12'), # WebEngine