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easybuilders / easybuild-easyconfigs

A collection of easyconfig files that describe which software to build using which build options with EasyBuild.
https://easybuild.io
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{chem}[foss/2024a] QuantumESPRESSO v7.4 #21866

Open Crivella opened 4 days ago

Crivella commented 4 days ago

Added EC file for QE-7.4

Added patch for d3q related to https://github.com/anharmonic/d3q/issues/22 and lack of the ZGEMM3M function in FlexiBLAS (same linear algebra as ZGEMM but should be slightly faster and less accurate https://scicomp.stackexchange.com/questions/33143/is-there-any-catch-on-using-zgemm3m-vs-regular-zgemm)

WIP:

github-actions[bot] commented 4 days ago

Updated software QuantumESPRESSO-7.4-foss-2024a.eb

Diff against QuantumESPRESSO-7.3.1-foss-2024a.eb [easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2024a.eb](https://github.com/easybuilders/easybuild-easyconfigs/blob/develop/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2024a.eb) ```diff diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2024a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a.eb index 8cbd539a51..6caaf6e98c 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2024a.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a.eb @@ -1,5 +1,5 @@ name = 'QuantumESPRESSO' -version = '7.3.1' +version = '7.4' homepage = 'https://www.quantum-espresso.org' description = """Quantum ESPRESSO is an integrated suite of computer codes @@ -17,15 +17,13 @@ toolchainopts = { # Check hashes inside external/submodule_commit_hash_records when making file for new version local_lapack_hash = "12d825396fcef1e0a1b27be9f119f9e554621e55" -local_mbd_hash = "82005cbb65bdf5d32ca021848eec8f19da956a77" +local_mbd_hash = "89a3cc199c0a200c9f0f688c3229ef6b9a8d63bd" 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" +# Different from the one at tag qe-7.4, see https://github.com/anharmonic/d3q/issues/22 +local_d3q_hash = "808acbaf012468f42147d8d6af452ec64b9e5ab0" +# Different from the one at tag qe-7.4 +local_qe_gipaw_hash = "9b2ae1a46cae045cc04ef02c1072f2e1e74873b2" local_qmcpack_hash = "f72ab25fa4ea755c1b4b230ae8074b47d5509c70" local_w90_hash = "1d6b187374a2d50b509e5e79e2cab01a79ff7ce1" @@ -103,10 +101,16 @@ sources = [ }, }, ] +patches = [ + { + 'name': 'QuantumESPRESSO-7.4-d3q.patch', + 'sourcepath': '../' # Needed as patches are normally applied to the first `finalpath` directory + }, +] # 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'}, +# {'q-e-qe-7.4.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'}, @@ -117,7 +121,7 @@ sources = [ # {'wannier90-%s.tar.gz' % local_w90_hash: 'f989497790ec9777bdc159945bbf42156edb7268011f972874dec67dd4f58658'}, # ] checksums = [ - '2c58b8fadfe4177de5a8b69eba447db5e623420b070dea6fd26c1533b081d844', + None, None, None, None, None, None, None, None, None, None ] @@ -145,15 +149,9 @@ with_qmcpack = True moduleclass = "chem" test_suite_threshold = ( - 0.4 # Low threshold because of https://gitlab.com/QEF/q-e/-/issues/665 + 0.98 ) 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) -] +test_suite_allow_failures = [] ```
Diff against QuantumESPRESSO-7.3.1-intel-2023a.eb [easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023a.eb](https://github.com/easybuilders/easybuild-easyconfigs/blob/develop/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023a.eb) ```diff diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a.eb index d6ffe3c80c..6caaf6e98c 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023a.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a.eb @@ -1,5 +1,5 @@ name = 'QuantumESPRESSO' -version = '7.3.1' +version = '7.4' homepage = 'https://www.quantum-espresso.org' description = """Quantum ESPRESSO is an integrated suite of computer codes @@ -8,29 +8,31 @@ It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft). """ -toolchain = {'name': 'intel', 'version': '2023a'} +toolchain = {'name': 'foss', 'version': '2024a'} + toolchainopts = { - 'usempi': True, - 'openmp': True, + "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_mbd_hash = "89a3cc199c0a200c9f0f688c3229ef6b9a8d63bd" 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" +# Different from the one at tag qe-7.4, see https://github.com/anharmonic/d3q/issues/22 +local_d3q_hash = "808acbaf012468f42147d8d6af452ec64b9e5ab0" +# Different from the one at tag qe-7.4 +local_qe_gipaw_hash = "9b2ae1a46cae045cc04ef02c1072f2e1e74873b2" 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": "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, @@ -99,10 +101,16 @@ sources = [ }, }, ] +patches = [ + { + 'name': 'QuantumESPRESSO-7.4-d3q.patch', + 'sourcepath': '../' # Needed as patches are normally applied to the first `finalpath` directory + }, +] # 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'}, +# {'q-e-qe-7.4.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'}, @@ -113,18 +121,18 @@ sources = [ # {'wannier90-%s.tar.gz' % local_w90_hash: 'f989497790ec9777bdc159945bbf42156edb7268011f972874dec67dd4f58658'}, # ] checksums = [ - '2c58b8fadfe4177de5a8b69eba447db5e623420b070dea6fd26c1533b081d844', + None, None, None, None, None, None, None, None, None, None ] builddependencies = [ ('M4', '1.4.19'), - ('CMake', '3.26.3'), - ("pkgconf", "1.9.5"), + ('CMake', '3.29.3'), + ('pkgconf', '2.2.0'), ] dependencies = [ - ('HDF5', '1.14.0'), - ('ELPA', '2023.05.001'), + ('HDF5', '1.14.5'), + ('ELPA', '2024.05.001'), ('libxc', '6.2.2'), ] @@ -133,18 +141,17 @@ dependencies = [ # 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_fox = True +with_gipaw = True with_d3q = True with_qmcpack = True -moduleclass = 'chem' +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) -] +test_suite_threshold = ( + 0.98 +) +test_suite_max_failed = ( + 5 # Allow for some flaky tests (failed due to strict thresholds) +) +test_suite_allow_failures = [] ```
Diff against QuantumESPRESSO-7.3.1-foss-2023a.eb [easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2023a.eb](https://github.com/easybuilders/easybuild-easyconfigs/blob/develop/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2023a.eb) ```diff diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2023a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a.eb index ff3277e87b..6caaf6e98c 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2023a.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a.eb @@ -1,14 +1,15 @@ -name = "QuantumESPRESSO" -version = "7.3.1" +name = 'QuantumESPRESSO' +version = '7.4' -homepage = "https://www.quantum-espresso.org" +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"} +toolchain = {'name': 'foss', 'version': '2024a'} + toolchainopts = { "usempi": True, "openmp": True, @@ -16,15 +17,13 @@ toolchainopts = { # Check hashes inside external/submodule_commit_hash_records when making file for new version local_lapack_hash = "12d825396fcef1e0a1b27be9f119f9e554621e55" -local_mbd_hash = "82005cbb65bdf5d32ca021848eec8f19da956a77" +local_mbd_hash = "89a3cc199c0a200c9f0f688c3229ef6b9a8d63bd" 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" +# Different from the one at tag qe-7.4, see https://github.com/anharmonic/d3q/issues/22 +local_d3q_hash = "808acbaf012468f42147d8d6af452ec64b9e5ab0" +# Different from the one at tag qe-7.4 +local_qe_gipaw_hash = "9b2ae1a46cae045cc04ef02c1072f2e1e74873b2" local_qmcpack_hash = "f72ab25fa4ea755c1b4b230ae8074b47d5509c70" local_w90_hash = "1d6b187374a2d50b509e5e79e2cab01a79ff7ce1" @@ -102,10 +101,16 @@ sources = [ }, }, ] +patches = [ + { + 'name': 'QuantumESPRESSO-7.4-d3q.patch', + 'sourcepath': '../' # Needed as patches are normally applied to the first `finalpath` directory + }, +] # 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'}, +# {'q-e-qe-7.4.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'}, @@ -116,19 +121,19 @@ sources = [ # {'wannier90-%s.tar.gz' % local_w90_hash: 'f989497790ec9777bdc159945bbf42156edb7268011f972874dec67dd4f58658'}, # ] checksums = [ - '2c58b8fadfe4177de5a8b69eba447db5e623420b070dea6fd26c1533b081d844', + None, None, None, None, None, None, None, None, None, None ] builddependencies = [ - ("M4", "1.4.19"), - ("CMake", "3.26.3"), - ("pkgconf", "1.9.5"), + ('M4', '1.4.19'), + ('CMake', '3.29.3'), + ('pkgconf', '2.2.0'), ] dependencies = [ - ("HDF5", "1.14.0"), - ("ELPA", "2023.05.001"), - ("libxc", "6.2.2"), + ('HDF5', '1.14.5'), + ('ELPA', '2024.05.001'), + ('libxc', '6.2.2'), ] # Disabled because of @@ -144,15 +149,9 @@ with_qmcpack = True moduleclass = "chem" test_suite_threshold = ( - 0.4 # Low threshold because of https://gitlab.com/QEF/q-e/-/issues/665 + 0.98 ) 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) -] +test_suite_allow_failures = [] ```