diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-5.1.2-ictce-7.3.5.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-5.1.2-ictce-7.3.5.eb new file mode 100644 index 000000000000..d453b22ecbaf --- /dev/null +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-5.1.2-ictce-7.3.5.eb @@ -0,0 +1,46 @@ +name = 'QuantumESPRESSO' +version = '5.1.2' + +homepage = 'http://www.pwscf.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': 'ictce', 'version': '7.3.5'} +toolchainopts = {'usempi': True} + +sources = [ + 'espresso-%(version)s.tar.gz', + 'atomic-%(version)s.tar.gz', + 'neb-%(version)s.tar.gz', + 'PHonon-%(version)s.tar.gz', + 'pwcond-%(version)s.tar.gz', + 'tddfpt-%(version)s.tar.gz', + 'xspectra-%(version)s.tar.gz', + 'GWW-%(version)s.tar.gz', +] + +source_urls = [ + 'http://files.qe-forge.org/index.php?file=', # all sources, except espresso*.tar.gz and GWW*.tar.gz + 'http://www.qe-forge.org/gf/download/frsrelease/185/753/', # espresso-5.1.2.tar.gz + 'http://www.qe-forge.org/gf/download/frsrelease/185/754/', # GWW-5.1.2.tar.gz +] + +checksums = [ + '55f766d1c41c8e7994b0d6717a55c3ea', # espresso-5.1.2.tar.gz + '77ec8a5b2106abc080a55463d4fc964b', # atomic-5.1.2.tar.gz + 'b6123aa99f7db958dd635e9837abdf00', # neb-5.1.2.tar.gz + '49c65d222449c5fcea539470e8001170', # PHonon-5.1.2.tar.gz + '6a6c8f84d2a3e65d60cf4e5387383b9b', # pwcond-5.1.2.tar.gz + '9790e7d55fc1f08c554a9d0212bc7f9e', # tddfpt-5.1.2.tar.gz + 'c27d6c9515c0ce29462a9b1e8203d118', # xspectra-5.1.2.tar.gz + '681c7f83b4adefbf2da721c4b8210670', # GWW-5.1.2.tar.gz +] + +buildopts = 'all w90 want gipaw' + +# parallel build tends to fail +parallel = 1 + +moduleclass = 'chem'