mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
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7603c1f655
new file: p/PySCF/PySCF-2.8.0-foss-2023b.eb new file: x/XCFun/XCFun-2.1.1-GCCcore-13.2.0.eb
36 lines
857 B
Plaintext
36 lines
857 B
Plaintext
# IT4Innovations
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# JK 2022, PH 2025
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# fixed PYTHONPATH, added sanity check
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#easyblock = 'PackedBinary'
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easyblock = 'PythonPackage'
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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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checksums = ['5aed366b154faf9145b395d115f26c2c6fc3048fdbfddc479abbd2250f99c454']
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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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sanity_pip_check = False
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sanity_check_commands = [
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"python3 -c 'from mpi4pyscf import scf'"
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]
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modextrapaths = {'PYTHONPATH': ''}
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moduleclass = 'mpi'
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