Skip to content

Commit

Permalink
Merge pull request easybuilders#20138 from Crivella/feature-QE-7.3.1_…
Browse files Browse the repository at this point in the history 
…cmake

{chem} [foss/2023a + intel/2023a] QuantumESPRESSO 7.3.1  with cmake
  • Loading branch information
@ocaisa
ocaisa authored Jul 17, 2024
2 parents b77d542 + a563666 commit dbdaacc
Show file tree
Hide file tree
Showing 2 changed files with 308 additions and 0 deletions.
158 changes: 158 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2023a.eb
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,158 @@
name = "QuantumESPRESSO"
version = "7.3.1"

homepage = "https://www.quantum-espresso.org"
description = """Quantum ESPRESSO is an integrated suite of computer codes
for electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials
(both norm-conserving and ultrasoft).
"""

toolchain = {"name": "foss", "version": "2023a"}
toolchainopts = {
"usempi": True,
"openmp": True,
}

# Check hashes inside external/submodule_commit_hash_records when making file for new version
local_lapack_hash = "12d825396fcef1e0a1b27be9f119f9e554621e55"
local_mbd_hash = "82005cbb65bdf5d32ca021848eec8f19da956a77"
local_devxlib_hash = "a6b89ef77b1ceda48e967921f1f5488d2df9226d"
local_fox_hash = "3453648e6837658b747b895bb7bef4b1ed2eac40"
# Different from the one at tag qe-7.3.1 because of:
# https://gitlab.com/QEF/q-e/-/issues/666
local_d3q_hash = "de4718351e7bbb9d1d12aad2b7ca232d06775b83"
# Different from the one at tag qe-7.3.1 because of:
# https://github.com/dceresoli/qe-gipaw/issues/19
local_qe_gipaw_hash = "79d3a03b7bdc4325e66f3fad02a24c6e6e3e5806"
local_qmcpack_hash = "f72ab25fa4ea755c1b4b230ae8074b47d5509c70"
local_w90_hash = "1d6b187374a2d50b509e5e79e2cab01a79ff7ce1"


sources = [
{
"filename": "q-e-qe-%(version)s.tar.gz",
"extract_cmd": "mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_",
"source_urls": ["https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s"],
},
{
"filename": "lapack-%s.tar.gz" % local_lapack_hash,
"git_config": {
"url": "https://github.com/Reference-LAPACK",
"repo_name": "lapack",
"commit": local_lapack_hash,
},
},
{
"filename": "mbd-%s.tar.gz" % local_mbd_hash,
"git_config": {
"url": "https://github.com/libmbd",
"repo_name": "libmbd",
"commit": local_mbd_hash,
'clone_into': 'mbd',
},
},
{
"filename": "devxlib-%s.tar.gz" % local_devxlib_hash,
"git_config": {
"url": "https://gitlab.com/max-centre/components",
"repo_name": "devicexlib",
"commit": local_devxlib_hash,
'clone_into': 'devxlib',
},
},
{
"filename": "d3q-%s.tar.gz" % local_d3q_hash,
"git_config": {
"url": "https://github.com/anharmonic",
"repo_name": "d3q",
"commit": local_d3q_hash,
},
},
{
"filename": "fox-%s.tar.gz" % local_fox_hash,
"git_config": {
"url": "https://github.com/pietrodelugas",
"repo_name": "fox",
"commit": local_fox_hash,
},
},
{
"filename": "qe-gipaw-%s.tar.gz" % local_qe_gipaw_hash,
"git_config": {
"url": "https://github.com/dceresoli",
"repo_name": "qe-gipaw",
"commit": local_qe_gipaw_hash,
},
},
{
"filename": "pw2qmcpack-%s.tar.gz" % local_qmcpack_hash,
"git_config": {
"url": "https://github.com/QMCPACK",
"repo_name": "pw2qmcpack",
"commit": local_qmcpack_hash,
},
},
{
"filename": "wannier90-%s.tar.gz" % local_w90_hash,
"git_config": {
"url": "https://github.com/wannier-developers",
"repo_name": "wannier90",
"commit": local_w90_hash,
},
},
]
# Holding off checksum checks untill 5.0.x
# https://github.com/easybuilders/easybuild-framework/pull/4248
# checksums = [
# {'q-e-qe-7.3.1.tar.gz': '2c58b8fadfe4177de5a8b69eba447db5e623420b070dea6fd26c1533b081d844'},
# {'lapack-%s.tar.gz' % local_lapack_hash: 'c05532ae0e5fe35f473206dda12970da5f2e2214620487d71837ddcf0ea6b21d'},
# {'mbd-%s.tar.gz' % local_mbd_hash: 'a180682c00bb890c9b1e26a98addbd68e32f970c06439acf7582415f4c589800'},
# {'devxlib-%s.tar.gz' % local_devxlib_hash: '76da8fe5a2050f58efdc92fa8831efec25c19190df7f4e5e39c173a5fbae83b4'},
# {'d3q-%s.tar.gz' % local_d3q_hash: '43e50753a56af05d181b859d3e29d842fb3fc4352f00cb7fe229a435a1f20c31'},
# {'fox-%s.tar.gz' % local_fox_hash: '99b6a899a3f947d7763aa318e86f9f08db684568bfdcd293f3318bee9d7f1948'},
# {'qe-gipaw-%s.tar.gz' % local_qe_gipaw_hash: '9ac8314363d29cc2f1ce85abd8f26c1a3ae311d54f6e6034d656442dd101c928'},
# {'pw2qmcpack-%s.tar.gz' % local_qmcpack_hash: 'a8136da8429fc49ab560ef7356cd6f0a2714dfbb137baff7961f46dfe32061eb'},
# {'wannier90-%s.tar.gz' % local_w90_hash: 'f989497790ec9777bdc159945bbf42156edb7268011f972874dec67dd4f58658'},
# ]
checksums = [
'2c58b8fadfe4177de5a8b69eba447db5e623420b070dea6fd26c1533b081d844',
None, None, None, None, None, None, None, None
]

builddependencies = [
("M4", "1.4.19"),
("CMake", "3.26.3"),
("pkgconf", "1.9.5"),
]
dependencies = [
("HDF5", "1.14.0"),
("ELPA", "2023.05.001"),
("libxc", "6.2.2"),
]

# Disabled because of
# https://gitlab.com/QEF/q-e/-/issues/667
# https://github.com/anharmonic/d3q/issues/15
build_shared_libs = False
with_scalapack = True
with_fox = True
with_gipaw = True
with_d3q = True
with_qmcpack = True

moduleclass = "chem"

test_suite_threshold = (
0.4 # Low threshold because of https://gitlab.com/QEF/q-e/-/issues/665
)
test_suite_max_failed = (
5 # Allow for some flaky tests (failed due to strict thresholds)
)
test_suite_allow_failures = [
"test_qe_xclib_", # 7.3.1: https://gitlab.com/QEF/q-e/-/issues/640
"--hp_", # 7.3.1: Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
"--ph_", # 7.3.1: Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
"--epw_", # 7.3.1: Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
"--tddfpt_", # 7.3.1: Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
]
150 changes: 150 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023a.eb
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,150 @@
name = 'QuantumESPRESSO'
version = '7.3.1'

homepage = 'https://www.quantum-espresso.org'
description = """Quantum ESPRESSO is an integrated suite of computer codes
for electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials
(both norm-conserving and ultrasoft).
"""

toolchain = {'name': 'intel', 'version': '2023a'}
toolchainopts = {
'usempi': True,
'openmp': True,
}

# Check hashes inside external/submodule_commit_hash_records when making file for new version
local_lapack_hash = "12d825396fcef1e0a1b27be9f119f9e554621e55"
local_mbd_hash = "82005cbb65bdf5d32ca021848eec8f19da956a77"
local_devxlib_hash = "a6b89ef77b1ceda48e967921f1f5488d2df9226d"
local_fox_hash = "3453648e6837658b747b895bb7bef4b1ed2eac40"
# Different from the one at tag qe-7.3.1 because of:
# https://gitlab.com/QEF/q-e/-/issues/666
local_d3q_hash = "de4718351e7bbb9d1d12aad2b7ca232d06775b83"
local_qe_gipaw_hash = "75b01b694c9ba4df55d294cacc27cf28591b2161"
local_qmcpack_hash = "f72ab25fa4ea755c1b4b230ae8074b47d5509c70"
local_w90_hash = "1d6b187374a2d50b509e5e79e2cab01a79ff7ce1"

sources = [
{
'filename': 'q-e-qe-%(version)s.tar.gz',
'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
'source_urls': ['https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s']
},
{
"filename": "lapack-%s.tar.gz" % local_lapack_hash,
"git_config": {
"url": "https://github.com/Reference-LAPACK",
"repo_name": "lapack",
"commit": local_lapack_hash,
},
},
{
"filename": "mbd-%s.tar.gz" % local_mbd_hash,
"git_config": {
"url": "https://github.com/libmbd",
"repo_name": "libmbd",
"commit": local_mbd_hash,
'clone_into': 'mbd',
},
},
{
"filename": "devxlib-%s.tar.gz" % local_devxlib_hash,
"git_config": {
"url": "https://gitlab.com/max-centre/components",
"repo_name": "devicexlib",
"commit": local_devxlib_hash,
'clone_into': 'devxlib',
},
},
{
"filename": "d3q-%s.tar.gz" % local_d3q_hash,
"git_config": {
"url": "https://github.com/anharmonic",
"repo_name": "d3q",
"commit": local_d3q_hash,
},
},
{
"filename": "fox-%s.tar.gz" % local_fox_hash,
"git_config": {
"url": "https://github.com/pietrodelugas",
"repo_name": "fox",
"commit": local_fox_hash,
},
},
{
"filename": "qe-gipaw-%s.tar.gz" % local_qe_gipaw_hash,
"git_config": {
"url": "https://github.com/dceresoli",
"repo_name": "qe-gipaw",
"commit": local_qe_gipaw_hash,
},
},
{
"filename": "pw2qmcpack-%s.tar.gz" % local_qmcpack_hash,
"git_config": {
"url": "https://github.com/QMCPACK",
"repo_name": "pw2qmcpack",
"commit": local_qmcpack_hash,
},
},
{
"filename": "wannier90-%s.tar.gz" % local_w90_hash,
"git_config": {
"url": "https://github.com/wannier-developers",
"repo_name": "wannier90",
"commit": local_w90_hash,
},
},
]
# Holding off checksum checks untill 5.0.x
# https://github.com/easybuilders/easybuild-framework/pull/4248
# checksums = [
# {'q-e-qe-7.3.1.tar.gz': '2c58b8fadfe4177de5a8b69eba447db5e623420b070dea6fd26c1533b081d844'},
# {'lapack-%s.tar.gz' % local_lapack_hash: 'c05532ae0e5fe35f473206dda12970da5f2e2214620487d71837ddcf0ea6b21d'},
# {'mbd-%s.tar.gz' % local_mbd_hash: 'a180682c00bb890c9b1e26a98addbd68e32f970c06439acf7582415f4c589800'},
# {'devxlib-%s.tar.gz' % local_devxlib_hash: '76da8fe5a2050f58efdc92fa8831efec25c19190df7f4e5e39c173a5fbae83b4'},
# {'d3q-%s.tar.gz' % local_d3q_hash: '43e50753a56af05d181b859d3e29d842fb3fc4352f00cb7fe229a435a1f20c31'},
# {'fox-%s.tar.gz' % local_fox_hash: '99b6a899a3f947d7763aa318e86f9f08db684568bfdcd293f3318bee9d7f1948'},
# {'qe-gipaw-%s.tar.gz' % local_qe_gipaw_hash: '9ac8314363d29cc2f1ce85abd8f26c1a3ae311d54f6e6034d656442dd101c928'},
# {'pw2qmcpack-%s.tar.gz' % local_qmcpack_hash: 'a8136da8429fc49ab560ef7356cd6f0a2714dfbb137baff7961f46dfe32061eb'},
# {'wannier90-%s.tar.gz' % local_w90_hash: 'f989497790ec9777bdc159945bbf42156edb7268011f972874dec67dd4f58658'},
# ]
checksums = [
'2c58b8fadfe4177de5a8b69eba447db5e623420b070dea6fd26c1533b081d844',
None, None, None, None, None, None, None, None
]

builddependencies = [
('M4', '1.4.19'),
('CMake', '3.26.3'),
("pkgconf", "1.9.5"),
]
dependencies = [
('HDF5', '1.14.0'),
('ELPA', '2023.05.001'),
('libxc', '6.2.2'),
]

# Disabled because of
# https://gitlab.com/QEF/q-e/-/issues/667
# https://github.com/anharmonic/d3q/issues/15
build_shared_libs = False
with_scalapack = True
with_gipaw = False # https://github.com/dceresoli/qe-gipaw/issues/19
with_d3q = True
with_qmcpack = True

moduleclass = 'chem'

test_suite_threshold = 0.4 # Low threshold because of https://gitlab.com/QEF/q-e/-/issues/665
test_suite_max_failed = 5 # Allow for some flaky tests (failed due to strict thresholds)
test_suite_allow_failures = [
'test_qe_xclib_', # 7.3.1: https://gitlab.com/QEF/q-e/-/issues/640
'--hp_', # 7.3.1: Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
'--ph_', # 7.3.1: Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
'--epw_', # 7.3.1: Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
'--tddfpt_', # 7.3.1: Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
]

0 comments on commit dbdaacc

Please sign in to comment.