diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb new file mode 100644 index 00000000..3c48b4a9 --- /dev/null +++ b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb @@ -0,0 +1,57 @@ +# IT4Innovations 2022 +# JK + +name = 'QuantumESPRESSO' +version = '7.1' + +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': '2022a'} +import os +if os.environ.get("CLUSTERNAME") in ["KAROLINA"]: + toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=znver2', 'opt': 'O3'} +# prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && " +else: + toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'} + +source_urls = [ + 'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s', + 'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/', + 'https://github.com/wannier-developers/wannier90/archive/' +] +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 $_', + }, + 'qe-gipaw-%(version)s.tar.gz', + {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'}, +] +checksums = [ + 'd56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6', # q-e-qe-7.1.tar.gz + '486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513', # qe-gipaw-7.1.tar.gz + '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz +] + +builddependencies = [('M4', '1.4.19')] + +dependencies = [ + ('HDF5', '1.13.1'), + ('ELPA', '2021.11.001'), + ('libxc', '5.2.3'), +] + +# 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/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb new file mode 100644 index 00000000..1a9a4492 --- /dev/null +++ b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb @@ -0,0 +1,57 @@ +# IT4Innovations 2022 +# JK + +name = 'QuantumESPRESSO' +version = '7.1' + +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': '2022a'} +import os +if os.environ.get("CLUSTERNAME") in ["KAROLINA"]: + toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2', 'opt': 'O3'} +# prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && " +else: + toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'} + +source_urls = [ + 'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s', + 'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/', + 'https://github.com/wannier-developers/wannier90/archive/' +] +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 $_', + }, + 'qe-gipaw-%(version)s.tar.gz', + {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'}, +] +checksums = [ + 'd56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6', # q-e-qe-7.1.tar.gz + '486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513', # qe-gipaw-7.1.tar.gz + '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz +] + +builddependencies = [('M4', '1.4.19')] + +dependencies = [ + ('HDF5', '1.13.1'), + ('ELPA', '2021.11.001'), + ('libxc', '5.2.3'), +] + +# 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'