mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 15:32:11 +01:00
48986b4362
new file: m/MPI_NET/MPI_NET-1.3.0-intel-2020b.eb new file: m/Mono/Mono-6.12.0.122.eb new file: m/mpi4py/mpi4py-3.1.1-gompi-2020b-Python-3.8.6.eb new file: m/mpi4py/mpi4py-3.1.1-intel-2020b-Python-3.8.6.eb new file: p/phono3py/phono3py-2.0.0-intel-2020a-Python-3.8.2.eb new file: p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb deleted: p/pkgconfig/pkgconfig-1.5.1-GCCcore-10.2.0-python.eb
43 lines
1.1 KiB
Plaintext
43 lines
1.1 KiB
Plaintext
# IT4Innovations 2021
|
|
# JK
|
|
|
|
easyblock = 'PythonPackage'
|
|
|
|
name = 'phonopy'
|
|
version = '2.11.0'
|
|
versionsuffix = '-Python-%(pyver)s'
|
|
|
|
homepage = 'https://atztogo.github.io/phonopy/'
|
|
description = """Phonopy is an open source package of phonon calculations based on the supercell approach."""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2020a'}
|
|
|
|
sources = [SOURCE_TAR_GZ]
|
|
|
|
dependencies = [
|
|
('Python', '3.8.2'),
|
|
('SciPy-bundle', '2020.03', versionsuffix), # for numpy
|
|
('matplotlib', '3.2.1', versionsuffix),
|
|
('PyYAML', '5.3.1', '-GCCcore-10.2.0', True),
|
|
('h5py', '2.10.0', versionsuffix),
|
|
('spglib-python', '1.16.0', versionsuffix),
|
|
]
|
|
|
|
# required because we're building a Python package using Intel compilers on top of Python built with GCC
|
|
check_ldshared = True
|
|
|
|
download_dep_fail = True
|
|
use_pip = True
|
|
|
|
sanity_check_paths = {
|
|
'files': ['bin/phonopy'],
|
|
'dirs': ['lib/python%(pyshortver)s/site-packages'],
|
|
}
|
|
|
|
sanity_check_commands = ["phonopy --help"]
|
|
|
|
sanity_pip_check = True
|
|
|
|
# EasyBuilders to maji jako lib, ale ma to byt chem
|
|
moduleclass = 'chem'
|