[GPAW] [package list]

GPAW/25.7.0-cpeGNU-25.03-rocm (GPAW-25.7.0-cpeGNU-25.03-rocm.eb)

Install with the EasyBuild-user module:

eb GPAW-25.7.0-cpeGNU-25.03-rocm.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider GPAW/25.7.0-cpeGNU-25.03-rocm.

EasyConfig:

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

local_gpaw_data_version = '1.0.1'  # https://gpaw.readthedocs.io/setups/setups.html#setup-releases
local_libxc_version     = '7.0.0'  # https://libxc.gitlab.io/changes/
local_libvdwxc_version  = '0.5.0'  # https://launchpad.net/libvdwxc/stable/
local_cupy_version      = '13.5.1'
local_elpa_version      = '2025.06.001'

name = 'GPAW'
version = '25.7.0'
versionsuffix = '-rocm'

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': '25.03'}
toolchainopts = {'usempi': True, 'openmp': False}

sources = [{
     'filename': SOURCELOWER_TAR_GZ,
     'source_urls': [PYPI_LOWER_SOURCE],
}]
patches = [
   {'name': 'GPAW-%(version)s-siteconfig-gpu.patch', 'level': 1},
   {'name': 'GPAW-%(version)s-Elpa-2025.patch', 'level': 1},
   {'name': 'GPAW-%(version)s-fix-dependency-versions.patch', 'level': 1},
]
checksums = [
    {'gpaw-25.7.0.tar.gz': '93ac829bba36be74eab0d7deef5eb798613c04edbce196837208d206cf39c431'},
    {'GPAW-25.7.0-siteconfig-gpu.patch': '5ec04d6d3ed55bb7ac5462d38ac9438c49c8e9e6e7e341f1fafd50cfb837460e'},
    {'GPAW-25.7.0-Elpa-2025.patch': 'ad2c778528aa502802fb4d748034cbdefcf0ef6490319b6189b0922b079cb058'},
    {'GPAW-25.7.0-fix-dependency-versions.patch': '018c57be8afec4efd4cbc8011fe4f93889c8f6d81fea5dffb5df5af2870d6603'},
]

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

dependencies = [
    ('cray-python/3.11.7',  EXTERNAL_MODULE),
    ('cray-fftw/3.3.10.10', EXTERNAL_MODULE),
    ('rocm/6.3.4',          EXTERNAL_MODULE),
    ('libxc',               local_libxc_version, '-FHC'),
    ('gpaw-data',           local_gpaw_data_version),
    ('CuPy',                local_cupy_version, '-rocm'),
    ('ELPA',                local_elpa_version, '-rocm'),
]

prebuildopts = 'GPAW_CONFIG=siteconfig-lumi-gpu.py '
preinstallopts = prebuildopts

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

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"
]

moduleclass = 'chem'

[GPAW] [package list]