mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-13 10:21:22 +01:00
new file: m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2023a-PySCF-2.8.0.eb
new file: p/PyQt6/PyQt-6.8.1-GCCcore-13.2.0.eb new file: p/PySCF/PySCF-2.8.0-foss-2023a.eb modified: q/Qt6/Qt6-6.7.2-GCCcore-13.3.0.eb
This commit is contained in:
Lukas Krupcik
parent
968e8cb6c5
commit
9c76d3e5a8
33
m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2023a-PySCF-2.8.0.eb
Normal file
33
m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2023a-PySCF-2.8.0.eb
Normal file
@ -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'
|
||||
84
p/PyQt6/PyQt-6.8.1-GCCcore-13.2.0.eb
Normal file
84
p/PyQt6/PyQt-6.8.1-GCCcore-13.2.0.eb
Normal file
@ -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'
|
||||
56
p/PySCF/PySCF-2.8.0-foss-2023a.eb
Normal file
56
p/PySCF/PySCF-2.8.0-foss-2023a.eb
Normal file
@ -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'
|
||||
@ -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
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user