Merge pull request #8126 from Micket/20190424161456_new_pr_QuantumESP…

…RESSO641

{chem,math}[intel/2019a] QuantumESPRESSO v6.4.1, ELPA v2018.11.001

easybuild/easyconfigs/e/ELPA/ELPA-2018.11.001-intel-2019a.eb

@@ -0,0 +1,51 @@
+##
+# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
+#
+# Authors::   Inge Gutheil <i.gutheil@fz-juelich.de>, Alan O'Cais <a.ocais@fz-juelich.de>
+# License::   MIT/GPL
+#
+##
+
+easyblock = 'ConfigureMake'
+
+name = 'ELPA'
+version = '2018.11.001'
+
+homepage = 'http://elpa.rzg.mpg.de'
+description = """Eigenvalue SoLvers for Petaflop-Applications ."""
+
+toolchain = {'name': 'intel', 'version': '2019a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['cc27fe8ba46ce6e6faa8aea02c8c9983052f8e73a00cfea38abf7613cb1e1b16']
+
+builddependencies = [
+    ('Autotools', '20180311'),
+]
+
+common_configopts = 'FCFLAGS="-I$EBROOTIMKL/mkl/include/intel64/lp64 $FCFLAGS" '
+common_configopts += 'LIBS="$LIBSCALAPACK" '
+
+configopts = [
+    common_configopts + '--enable-openmp ',
+    common_configopts,  # Default version last, so we can get the normal config.h/config-f90.h installed afterwards.
+]
+
+buildopts = ' V=1 '
+
+postinstallcmds = [
+    # The include files and Fortran module files are identical with and
+    # without openmp.
+    'ln -s elpa-%(version)s/elpa %(installdir)s/include',
+    'ln -s elpa-%(version)s/modules %(installdir)s/include',
+]
+
+sanity_check_paths = {
+    'files': ['lib/libelpa.a', 'lib/libelpa.%s' % SHLIB_EXT, 'lib/libelpa_openmp.a',
+              'lib/libelpa_openmp.%s' % SHLIB_EXT],
+    'dirs': ['bin', 'include/elpa-%(version)s/elpa', 'include/elpa-%(version)s/modules', 'lib/pkgconfig'],
+}
+
+moduleclass = 'math'

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.4.1-intel-2019a.eb

@@ -0,0 +1,40 @@
+name = 'QuantumESPRESSO'
+version = '6.4.1'
+
+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': '2019a'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+source_urls = [
+    'https://github.com/QEF/q-e/releases/download/qe-%(version)s/',
+    'https://github.com/wannier-developers/wannier90/archive/'
+]
+sources = [
+    'qe-%(version)s_release_pack.tgz',
+    {'filename': 'wannier90-3.0.0.tar.gz', 'download_filename': 'v3.0.0.tar.gz'},
+]
+checksums = [
+    'a9b19cf620656d89a83c1abdf87fbfd66a7d011e6153fa6db2dc207bf25f138a',  # qe-6.4.1_release_pack.tgz
+    'f196e441dcd7b67159a1d09d2d7de2893b011a9f03aab6b30c4703ecbf20fe5b',  # wannier90-3.0.0.tar.gz
+]
+
+dependencies = [
+    ('HDF5', '1.10.5'),
+    ('ELPA', '2018.11.001'),
+    ('libxc', '4.3.4'),
+]
+
+# The third party packages should be installed separately and added as
+# dependencies.  The exception is w90, which is force built
+buildopts = 'all gwl xspectra couple epw w90'
+
+# parallel build tends to fail
+parallel = 1
+
+moduleclass = 'chem'