From 0b7bf1c9d633097296df3711175f205c8ab27f27 Mon Sep 17 00:00:00 2001 From: Maxime Schmitt Date: Fri, 29 May 2015 14:42:24 +0200 Subject: [PATCH 1/4] Adding QuantumESPRESSO-5.1.2-ictce-7.3.5 --- .../QuantumESPRESSO-5.1.2-ictce-7.3.5.eb | 40 +++++++++++++++++++ 1 file changed, 40 insertions(+) create mode 100644 easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-5.1.2-ictce-7.3.5.eb 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..a7bb611c44ee --- /dev/null +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-5.1.2-ictce-7.3.5.eb @@ -0,0 +1,40 @@ +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://www.qe-forge.org/gf/download/frsrelease/185/753/', # espresso-5.1.2.tar.gz + 'http://www.qe-forge.org/gf/download/frsrelease/185/752/', # atomic-5.1.2.tar.gz + 'http://www.qe-forge.org/gf/download/frsrelease/185/754/', # GWW-5.1.2.tar.gz + 'http://www.qe-forge.org/gf/download/frsrelease/185/755/', # PHonon-5.1.2.tar.gz + 'http://www.qe-forge.org/gf/download/frsrelease/185/756/', # pwcond-5.1.2.tar.gz + 'http://www.qe-forge.org/gf/download/frsrelease/185/757/', # xspectra-5.1.2.tar.gz + 'http://www.qe-forge.org/gf/download/frsrelease/185/758/', # tddfpt-5.1.2.tar.gz + 'http://www.qe-forge.org/gf/download/frsrelease/185/760/', # neb-5.1.2.tar.gz +] + +buildopts = 'all plumed w90 want gipaw' + +# parallel build tends to fail +parallel = 1 + +moduleclass = 'chem' From d02e5a7fc948b62c7d2889e593046391932ecbb9 Mon Sep 17 00:00:00 2001 From: Kenneth Hoste Date: Mon, 1 Jun 2015 17:35:03 +0200 Subject: [PATCH 2/4] cleanup source_urls --- .../q/QuantumESPRESSO/QuantumESPRESSO-5.1.2-ictce-7.3.5.eb | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) 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 index a7bb611c44ee..f94df6b8f202 100644 --- 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 @@ -22,14 +22,9 @@ sources = [ ] source_urls = [ + 'http://files.qe-forge.org/index.php?file=', # others 'http://www.qe-forge.org/gf/download/frsrelease/185/753/', # espresso-5.1.2.tar.gz - 'http://www.qe-forge.org/gf/download/frsrelease/185/752/', # atomic-5.1.2.tar.gz 'http://www.qe-forge.org/gf/download/frsrelease/185/754/', # GWW-5.1.2.tar.gz - 'http://www.qe-forge.org/gf/download/frsrelease/185/755/', # PHonon-5.1.2.tar.gz - 'http://www.qe-forge.org/gf/download/frsrelease/185/756/', # pwcond-5.1.2.tar.gz - 'http://www.qe-forge.org/gf/download/frsrelease/185/757/', # xspectra-5.1.2.tar.gz - 'http://www.qe-forge.org/gf/download/frsrelease/185/758/', # tddfpt-5.1.2.tar.gz - 'http://www.qe-forge.org/gf/download/frsrelease/185/760/', # neb-5.1.2.tar.gz ] buildopts = 'all plumed w90 want gipaw' From e5ebd2245ea20383165b4e0052d9eb8ce8591119 Mon Sep 17 00:00:00 2001 From: Kenneth Hoste Date: Tue, 2 Jun 2015 09:51:45 +0200 Subject: [PATCH 3/4] improve comment on generic source URL --- .../q/QuantumESPRESSO/QuantumESPRESSO-5.1.2-ictce-7.3.5.eb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 index f94df6b8f202..66a93062f31c 100644 --- 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 @@ -22,7 +22,7 @@ sources = [ ] source_urls = [ - 'http://files.qe-forge.org/index.php?file=', # others + '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 ] From 108c8724f5cd0c0af8d30703d5ac35e4e461d3f9 Mon Sep 17 00:00:00 2001 From: Kenneth Hoste Date: Mon, 22 Aug 2016 15:01:25 +0200 Subject: [PATCH 4/4] add checksums in easyconfig for QuantumESPRESSO 5.1.2, remove plumed from list of buildopts --- .../QuantumESPRESSO-5.1.2-ictce-7.3.5.eb | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) 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 index 66a93062f31c..d453b22ecbaf 100644 --- 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 @@ -27,7 +27,18 @@ source_urls = [ 'http://www.qe-forge.org/gf/download/frsrelease/185/754/', # GWW-5.1.2.tar.gz ] -buildopts = 'all plumed w90 want gipaw' +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