diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3-foss-2023a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3-foss-2023a.eb new file mode 100644 index 000000000000..208c30416899 --- /dev/null +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3-foss-2023a.eb @@ -0,0 +1,55 @@ +name = 'QuantumESPRESSO' +version = '7.3' + +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, +} + +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': 'qe-gipaw-%(version)s.tar.gz', + 'source_urls': ['https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/']}, + { + 'filename': 'wannier90-3.1.0.tar.gz', + 'download_filename': 'v3.1.0.tar.gz', + 'source_urls': ['https://github.com/wannier-developers/wannier90/archive/'] + }, +] +checksums = [ + {'q-e-qe-%(version)s.tar.gz': 'edc2a0f3315c69966df4f82ec86ab9f682187bc9430ef6d2bacad5f27f08972c'}, + {'qe-gipaw-%(version)s.tar.gz': 'a24d328ec068043d36fdf69fe4f8d1904d7befeba7962cb85be059ea0fe6f026'}, + {'wannier90-3.1.0.tar.gz': '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254'}, +] + +builddependencies = [ + ('M4', '1.4.19'), +] +dependencies = [ + ('HDF5', '1.14.0'), + ('ELPA', '2023.05.001'), + ('libxc', '6.2.2'), +] + +# The third party packages should be installed separately and added as +# dependencies. The exception is w90, which is force built, and gipaw +# which depends on qe source +buildopts = "all gwl xspectra couple epw gipaw w90" + +# parallel build tends to fail +parallel = 1 + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3-intel-2023a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3-intel-2023a.eb new file mode 100644 index 000000000000..2f3ccd6da68d --- /dev/null +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3-intel-2023a.eb @@ -0,0 +1,58 @@ +name = 'QuantumESPRESSO' +version = '7.3' + +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, +} + +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': 'qe-gipaw-%(version)s.tar.gz', + 'source_urls': ['https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/']}, + { + 'filename': 'wannier90-3.1.0.tar.gz', + 'download_filename': 'v3.1.0.tar.gz', + 'source_urls': ['https://github.com/wannier-developers/wannier90/archive/'] + }, +] +checksums = [ + {'q-e-qe-%(version)s.tar.gz': 'edc2a0f3315c69966df4f82ec86ab9f682187bc9430ef6d2bacad5f27f08972c'}, + {'qe-gipaw-%(version)s.tar.gz': 'a24d328ec068043d36fdf69fe4f8d1904d7befeba7962cb85be059ea0fe6f026'}, + {'wannier90-3.1.0.tar.gz': '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254'}, +] + +builddependencies = [ + ('M4', '1.4.19'), +] +dependencies = [ + ('HDF5', '1.14.0'), + ('ELPA', '2023.05.001'), + ('libxc', '6.2.2'), +] + +# The third party packages should be installed separately and added as +# dependencies. The exception is w90, which is force built, and gipaw +# which depends on qe source +buildopts = "all gwl xspectra couple epw gipaw w90" + +# parallel build tends to fail +parallel = 1 + +# allow some test failures +test_suite_max_failed = 1 + +moduleclass = 'chem'