[GPAW] [package list]

GPAW/25.1.0-cpeGNU-24.03 (GPAW-25.1.0-cpeGNU-24.03.eb)

Install with the EasyBuild-user module:

eb GPAW-25.1.0-cpeGNU-24.03.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider GPAW/25.1.0-cpeGNU-24.03.

EasyConfig:

#DOC This is a version of GPAW built with libvdwxc for LUMI-C.
easyblock = "PythonPackage"

name = 'GPAW'
version = '25.1.0'

homepage = 'https://wiki.fysik.dtu.dk/gpaw/'
description = """GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW)
 method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or
 atom-centered basis-functions."""

toolchain = {'name': 'cpeGNU', 'version': '24.03'}
toolchainopts = {'usempi': True, 'openmp': True}

sources = [{
     'filename': SOURCELOWER_TAR_GZ,
     'source_urls': [PYPI_LOWER_SOURCE],
},
{
     # Old setups are OK for 25.1.0
     'filename': 'gpaw-setups-24.1.0.tar.gz',
     'source_urls': ['https://wiki.fysik.dtu.dk/gpaw-files/'],
}
]
patches = [
   {'name': 'GPAW-25.1.0-siteconfig-cpu.patch', 'level': 1},
   {'name': 'GPAW-25.1.0-fix-ase-version.patch', 'level': 1},
   {'name': 'GPAW-25.1.0-test-nosave-projections.patch', 'level': 1},
   {'name': 'GPAW-25.1.0-test-gauss-func.patch', 'level': 1},
]
checksums = [
    {'gpaw-25.1.0.tar.gz': '80236e779784df3317e7da395dc59ea403bc0213bb3a68d02c17957162e972ea'},
    {'gpaw-setups-24.1.0.tar.gz': '314d43168f7b57a2d942855d3d5ad21da9ef74e772d37343d416305113a95c23'},
    {'GPAW-25.1.0-siteconfig-cpu.patch': '12682be6f65a990ddd1c17a21f14c9f8fa681890f410d356bf5474255f5f2912'},
    {'GPAW-25.1.0-fix-ase-version.patch': '23c76f4769ab44da1406828b0c39da75783b53428f3bfc395bbac92fe7264c1d'},
    {'GPAW-25.1.0-test-nosave-projections.patch': 'cf8f56058885633ec0c745223d5ef8ac2fa0dc4d18955ea41308ebce99f026cf'},
    {'GPAW-25.1.0-test-gauss-func.patch': 'a6428a529eec59f113bc7e6b384ac2c4bed2cd72da227cb33a40137dbde2ae40'},
]

builddependencies = [
    # Provides wheel
    ('buildtools-python', '%(toolchain_version)s', '-cray-python%(pyshortver)s', True),
]

dependencies = [
    ('cray-python/3.11.7', EXTERNAL_MODULE),
    ('cray-fftw/3.3.10.7', EXTERNAL_MODULE),
    ('libxc', '7.0.0'),
    ('libvdwxc', '0.4.0'),
]

preinstallopts = 'GPAW_CONFIG=siteconfig-lumi-cpu.py '

download_dep_fail = False
use_pip = True
use_pip_for_deps = True
pip_verbose = True
pip_ignore_installed = False
pip_no_index = False
sanity_pip_check = True

postinstallcmds = ['cp -rp ../gpaw-setups-24.1.0 %(installdir)s/']

sanity_check_paths = {
    'files': ['bin/gpaw%s' % x for x in ['', '-analyse-basis', '-basis', '-plot-parallel-timings',
                                         '-runscript', '-setup', '-upfplot']],
    'dirs': ['lib/python%(pyshortver)s/site-packages'],
}

sanity_check_commands = [
    "gpaw info"
]

modextravars = {'GPAW_SETUP_PATH': '%(installdir)s/gpaw-setups-24.1.0'}

moduleclass = 'chem'

[GPAW] [package list]