From 7326f4136b6f2e1206dde14fe62beb92bead29a1 Mon Sep 17 00:00:00 2001
From: Easy Build <easybuild@login4.smc.salomon.it4i.cz>
Date: Fri, 24 Mar 2017 10:45:32 +0100
Subject: [PATCH] #	new file:   a/ABINIT/ABINIT-8.2.2-intel-2017a.eb #
 new file:   l/libctl/libctl/libctl-3.2.2-intel-2015b.eb #	new file:  
 l/libctl/libxc/libxc-3.0.0.eb #	new file:   l/libxcb/libxcb-1.11.1.eb
 #	deleted:    l/libctl/libctl-3.2.2-intel-2015b.eb

---
 a/ABINIT/ABINIT-8.2.2-intel-2017a.eb          | 33 +++++++++++++++++++
 .../{ => libctl}/libctl-3.2.2-intel-2015b.eb  |  0
 l/libctl/libxc/libxc-3.0.0.eb                 | 31 +++++++++++++++++
 l/libxcb/libxcb-1.11.1.eb                     | 33 +++++++++++++++++++
 4 files changed, 97 insertions(+)
 create mode 100644 a/ABINIT/ABINIT-8.2.2-intel-2017a.eb
 rename l/libctl/{ => libctl}/libctl-3.2.2-intel-2015b.eb (100%)
 create mode 100644 l/libctl/libxc/libxc-3.0.0.eb
 create mode 100644 l/libxcb/libxcb-1.11.1.eb

diff --git a/a/ABINIT/ABINIT-8.2.2-intel-2017a.eb b/a/ABINIT/ABINIT-8.2.2-intel-2017a.eb
new file mode 100644
index 00000000..d45a957d
--- /dev/null
+++ b/a/ABINIT/ABINIT-8.2.2-intel-2017a.eb
@@ -0,0 +1,33 @@
+easyblock = 'ConfigureMake'
+
+name = 'ABINIT'
+version = '8.2.2'
+
+homepage = 'http://www.abinit.org/'
+description = """ABINIT is a package whose main program allows one to find the total energy, charge density and
+ electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional
+ Theory (DFT), using pseudopotentials and a planewave or wavelet basis."""
+
+toolchain = {'name': 'intel', 'version': '2017a'}
+
+source_urls = ['http://ftp.abinit.org/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['5f25250e06fdc0815c224ffd29858860']
+
+configopts = "--with-mpi-prefix=$EBROOTIMPI/intel64 --with-trio-flavor='etsf_io+netcdf' --with-dft=flavor='libxc' "
+configopts += '--with-netcdf-incs="-I$EBROOTNETCDF/include -I$EBROOTNETCDFMINFORTRAN/include" '
+configopts += '--with-netcdf-libs="-L$EBROOTNETCDF/lib -lnetcdf -L$EBROOTNETCDFMINFORTRAN/lib -lnetcdff" '
+configopts += '--with-libxc-incs="-I$EBROOTLIBXC/include" --with-libxc-libs="-L$EBROOTLIBXC/lib -lxc" '
+
+dependencies = [
+    ('libxc', '3.0.0', '', True),
+    ('netCDF', '4.4.1'),
+    ('netCDF-Fortran', '4.4.4'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']],
+    'dirs': ['lib/pkgconfig'],
+}
+
+moduleclass = 'chem'
diff --git a/l/libctl/libctl-3.2.2-intel-2015b.eb b/l/libctl/libctl/libctl-3.2.2-intel-2015b.eb
similarity index 100%
rename from l/libctl/libctl-3.2.2-intel-2015b.eb
rename to l/libctl/libctl/libctl-3.2.2-intel-2015b.eb
diff --git a/l/libctl/libxc/libxc-3.0.0.eb b/l/libctl/libxc/libxc-3.0.0.eb
new file mode 100644
index 00000000..f982a17c
--- /dev/null
+++ b/l/libctl/libxc/libxc-3.0.0.eb
@@ -0,0 +1,31 @@
+easyblock = 'ConfigureMake'
+
+name = 'libxc'
+version = '3.0.0'
+
+homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc'
+description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
+ The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+sources = [SOURCE_TAR_GZ]
+source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/']
+
+configopts = 'FC="$F77" FCFLAGS="$FFLAGS" --enable-shared --enable-fortran'
+
+# From the libxc mailing list
+# To summarize: expect less tests to fail in libxc 2.0.2, but don't expect
+# a fully working testsuite soon (unless someone wants to volunteer to do
+# it, of course  ) In the meantime, unless the majority of the tests
+# fail, your build should be fine.
+#runtest = 'check'
+
+sanity_check_paths = {
+    'files': ['lib/libxc%s.%s' % (x,y) for x in ['', 'f90'] for y in ['a', SHLIB_EXT]],
+    'dirs': ['include'],
+}
+
+parallel = 1
+
+moduleclass = 'chem'
diff --git a/l/libxcb/libxcb-1.11.1.eb b/l/libxcb/libxcb-1.11.1.eb
new file mode 100644
index 00000000..b6b4cdfd
--- /dev/null
+++ b/l/libxcb/libxcb-1.11.1.eb
@@ -0,0 +1,33 @@
+easyblock = 'ConfigureMake'
+
+name = 'libxcb'
+version = '1.11.1'
+
+homepage = 'http://xcb.freedesktop.org/'
+description = """The X protocol C-language Binding (XCB) is a replacement for Xlib featuring a small footprint,
+latency hiding, direct access to the protocol, improved threading support, and extensibility."""
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+source_urls = ['http://xcb.freedesktop.org/dist/']
+sources = [SOURCELOWER_TAR_GZ]
+
+builddependencies = [
+    ('xcb-proto', '1.11', '', True),
+    ('xproto', '7.0.28'),
+    ('libpthread-stubs', '0.3'),
+]
+dependencies = [
+    ('libXau', '1.0.8'),
+    ('libXdmcp', '1.1.2'),
+]
+
+sanity_check_paths = {
+    'files': ['lib/libxcb%s.a' % x for x in ['', '-composite', '-damage', '-dpms', '-dri2', '-glx',
+                                             '-randr', '-record', '-render', '-res', '-screensaver',
+                                             '-shape', '-shm', '-sync', '-xevie', '-xf86dri', '-xfixes',
+                                             '-xinerama', '-xprint', '-xtest', '-xv', '-xvmc']],
+    'dirs': ['include/xcb', 'lib/pkgconfig'],
+}
+
+moduleclass = 'lib'