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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
62 lines
2.1 KiB
Plaintext
62 lines
2.1 KiB
Plaintext
# IT4Innovations
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# LK 2024
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name = 'QuantumESPRESSO'
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version = '7.2'
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versionsuffix = '-gpu'
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homepage = 'https://www.quantum-espresso.org'
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description = """Quantum ESPRESSO is an integrated suite of computer codes
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for electronic-structure calculations and materials modeling at the nanoscale.
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It is based on density-functional theory, plane waves, and pseudopotentials
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(both norm-conserving and ultrasoft).
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"""
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toolchain = {'name': 'intel', 'version': '2023b'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'usempi': True, 'openmp': True}
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
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source_urls = [
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'https://github.com/QEF/q-e/releases/download/qe-%(version)s.0/',
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'https://github.com/dceresoli/qe-gipaw/archive/',
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'https://github.com/wannier-developers/wannier90/archive/',
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'https://github.com/QEF/q-e/archive/refs/tags/'
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]
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sources = [
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'qe-%(version)s.tar.gz',
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{'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)s.tar.gz'},
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{'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
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]
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checksums = [
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'b348a4a7348b66a73545d9ca317a2645755c98d343c1cfe8def475ad030808c0', # qe-%(version)s.tar.gz
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'c27e4277287b519de2c45189d5509a0962c8edf2d7e16994f671c2c9d4731e05', # qe-gipaw-%(version)s.tar.gz
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'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
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]
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dependencies = [
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('HDF5', '1.14.3'),
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('ELPA', '2023.11.001'),
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('libxc', '6.2.2'),
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('CUDA', '12.4.0', '', True),
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]
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# config
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configopts = '–with-cuda'
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# The third party packages should be installed separately and added as
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# dependencies. The exception is w90, which is force built, and gipaw
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# which depends on qe source
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buildopts = 'all gwl xspectra couple epw gipaw w90'
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# parallel build tends to fail
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parallel = 1
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moduleclass = 'chem'
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