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72 lines
2.5 KiB
Plaintext
72 lines
2.5 KiB
Plaintext
# IT4Innovations
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# LK 2024
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easyblock = 'CMakeMake'
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name = 'QuantumESPRESSO'
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version = '7.3.1'
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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': 'NVHPC', 'version': '24.3-CUDA-12.3.0'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'pic': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'pic': 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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'2c58b8fadfe4177de5a8b69eba447db5e623420b070dea6fd26c1533b081d844', # qe-%(version)s.tar.gz
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'2dee75ecf7d0f4c65047b7ef6a8af54f091cc4cf63e764a1f039ead087f2a3e8', # 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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('libxc', '6.2.2'),
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('FFTW', '3.3.10'),
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('OpenMPI', '4.1.6'),
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('CMake', '3.24.3', '', ('GCCcore', '12.2.0')),
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]
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# config
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configopts = 'FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ '
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configopts += '-DQE_ENABLE_CUDA=ON -DQE_ENABLE_MPI_GPU_AWARE=ON '
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configopts += '-DNVFORTRAN_CUDA_VERSION=12.3 '
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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configopts += '-DNVFORTRAN_CUDA_CC=80 '
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elif os.environ.get("CLUSTERNAME") in ["BARBORA"]:
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configopts += '-DNVFORTRAN_CUDA_CC=70 '
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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 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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