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modified: b/Boost/Boost-1.77.0-gompi-2021a.eb modified: c/CMake/CMake-3.16.2.eb new file: e/ELPA/ELPA-2019.11.001-intel-2021a.eb modified: e/ELPA/ELPA-2023.11.001-intel-2023b.eb modified: h/HDF5/HDF5-1.10.6-intel-2020a.eb modified: i/IOTK/IOTK-1.2.2-intel-2020a.eb modified: j/Java/Java-1.8.0_221.eb modified: n/NVHPC/NVHPC-21.9.eb modified: n/netCDF-Fortran/netCDF-Fortran-4.5.2-intel-2020a.eb modified: n/netCDF/netCDF-4.7.3-intel-2020a.eb new file: p/PETSc/PETSc-3.21.2-foss-2022b.eb new file: p/petsc4py/petsc4py-3.21.2-foss-2022b.eb modified: q/QMCPACK/QMCPACK-3.14.0-foss-2021a-Python-3.9.5.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2020a-MaX.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.2-intel-2021a.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.3-intel-2021a.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023b-gpu.eb new file: s/SLEPc/SLEPc-3.21.1-foss-2022b.eb new file: s/slepc4py/slepc4py-3.21.1-foss-2022b.eb new file: s/sqsgenerator/sqsgenerator-0.3-conda.eb modified: s/sqsgenerator/sqsgenerator-0.3-foss-2023b-Python-3.11.5.eb new file: y/Yambo/Yambo-5.2.3-intel-2020a.eb
51 lines
1.4 KiB
Plaintext
51 lines
1.4 KiB
Plaintext
# IT4Innovations
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# LK 2024
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easyblock = 'PythonPackage'
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name = 'sqsgenerator'
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version = '0.3'
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versionsuffix = '-Python-3.11.5'
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homepage = 'https://github.com/dnoeger/sqsgenerator'
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description = """This package is a Special Quasirandom Structure generator written in Python3/Cython.
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Please note that the programm currently only works with Python 3."""
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toolchain = {'name': 'foss', 'version': '2023b'}
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toolchainopts = {'pic': True, 'usempi': True}
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source_urls = ['https://github.com/dgehringer/sqsgenerator/archive/refs/tags/']
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sources = ['v%(version)s.tar.gz']
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checksums = ['6bd8299e50860d47cdec99809e006b5caa5c4c9774fe189b85374ebd2bbf88ba']
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builddependencies = [
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('CMake', '3.27.6'),
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]
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dependencies = [
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('Python', '3.11.5'),
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('GMP', '6.3.0'),
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('Boost.Python-NumPy', '1.83.0'),
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]
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use_pip = True
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#SQS_Boost_INCLUDE_DIR="${CONDA_PREFIX}/include" \
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#SQS_Boost_LIBRARY_DIR_RELEASE="${CONDA_PREFIX}/lib" \
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#CMAKE_CXX_COMPILER="x86_64-conda-linux-gnu-g++" \
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#CMAKE_CXX_FLAGS="-DNDEBUG -O2 -mtune=native -march=native" \ # optional
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preinstallopts = 'pip install --prefix=%(installdir)s --no-deps --no-build-isolation -r docs/requirements.txt && '
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preinstallopts += 'SQS_BOOST_INCLUDE_DIR=$EBROOTBOOST/include '
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preinstallopts += 'SQS_Boost_LIBRARY_DIR_RELEASE=$EBROOTBOOST/lib '
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preinstallopts += 'SQS_USE_MPI=ON '
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sanity_check_paths = {
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'files': [
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'bin/sqsgen'],
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'dirs': [
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'bin',
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'lib']}
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moduleclass = 'lang'
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