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new file: c/ctffind/ctffind-4.1.14-foss-2021a.eb new file: f/FFTW.MPI/FFTW.MPI-3.3.8-NVHPC-22.2.eb modified: f/FFTW/FFTW-3.3.10-NVHPC-22.2-amd.eb new file: f/FFTW/FFTW-3.3.8-NVHPC-22.2-amd.eb new file: f/FFTW/FFTW-3.3.8-NVHPC-22.2.eb modified: h/HDF5/HDF5-1.12.1-NVHPC-22.2.eb new file: h/HDF5/HDF5-1.12.2-gompi-2022a.eb new file: h/HDF5/HDF5-1.12.2-iimpi-2022a.eb new file: l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb new file: p/PLUMED/PLUMED-2.8.0-foss-2022a.eb new file: q/QD/QD-2.3.17-NVHPC-22.2.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb new file: r/RELION/RELION-4.0-beta-foss-2021a.eb new file: s/ScaLAPACK/ScaLAPACK-3.0-NVHPC-22.2.eb new file: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch modified: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb new file: x/xxd/xxd-8.2.4220-GCCcore-11.3.0.eb deleted: f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2022a.eb deleted: h/HDF5/HDF5-1.13.1-gompi-2022a.eb deleted: h/HDF5/HDF5-1.13.1-iimpi-2022a.eb
57 lines
1.9 KiB
Plaintext
57 lines
1.9 KiB
Plaintext
# IT4Innovations 2022
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# JK
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name = 'QuantumESPRESSO'
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version = '7.1'
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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': 'foss', 'version': '2022a'}
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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=znver2', 'opt': 'O3'}
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else:
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toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
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source_urls = [
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'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s',
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'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/',
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'https://github.com/wannier-developers/wannier90/archive/'
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]
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sources = [
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{
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'filename': 'q-e-qe-%(version)s.tar.gz',
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'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
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},
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'qe-gipaw-%(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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'd56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6', # q-e-qe-7.1.tar.gz
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'486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513', # qe-gipaw-7.1.tar.gz
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'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
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]
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builddependencies = [('M4', '1.4.19')]
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dependencies = [
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('HDF5', '1.12.2'),
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('ELPA', '2021.11.001'),
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('libxc', '5.2.3'),
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]
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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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