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new file: i/impi/impi-2021.4.0-intel-compilers-2021.4.0.eb new file: m/mpi4py/mpi4py-3.1.3-foss-2021a-Python-3.9.5.eb new file: m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2021a-Python-3.9.5.eb new file: m/mpi4pyscf/mpi4pyscf-0.3.1.tar.gz new file: p/Paraver/Paraver-4.10.0-foss-2021a.eb new file: p/PySCF/PySCF-2.0.1-foss-2021a.eb modified: q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb new file: q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb.old new file: q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2021a.eb modified: r/R/R-4.1.0-foss-2021a.eb new file: v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential.eb
29 lines
631 B
Plaintext
29 lines
631 B
Plaintext
# IT4Innovations
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# JK 2022
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easyblock = 'PackedBinary'
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name = 'mpi4pyscf'
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version = '0.3.1'
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homepage = 'https://github.com/pyscf/mpi4pyscf'
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description = """mpi4pyscf is a plugin for PySCF which enables MPI (Message Passing Interface) parallelism."""
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toolchain = {'name': 'foss', 'version': '2021a'}
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# clone from github and create an archive
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# instalace akorat prekopiruje f2py binarky :D
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sources = [SOURCE_TAR_GZ]
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extract_sources = True
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dependencies = [
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('Python', '3.9.5'),
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('mpi4py', '3.1.3'),
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('PySCF', '2.0.1'),
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]
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skipsteps = ['sanitycheck']
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modextrapaths = {'PYTHONPATH': 'mpi4pyscf'}
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moduleclass = 'mpi'
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