From c7920468d356823aa922a314f4207472eee2518a Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Luk=C3=A1=C5=A1=20Krup=C4=8D=C3=ADk?= <lukas.krupcik@vsb.cz>
Date: Thu, 12 Sep 2019 08:23:26 +0200
Subject: [PATCH] 	new file:   a/ABINIT/ABINIT-8.10.3-intel-2017c.eb 
 new file:   n/netCDF-Fortran/netCDF-Fortran-4.4.4-intel-2017b.eb 	new
 file:   n/netCDF-Fortran/netCDF-Fortran-4.4.5-intel-2017c.eb 	deleted:   
 n/netCDF-Fortran/netCDF-Fortran-4.4.4-iomkl-2017b.eb

---
 a/ABINIT/ABINIT-8.10.3-intel-2017c.eb         | 43 +++++++++++++++++++
 .../netCDF-Fortran-4.4.4-intel-2017b.eb       | 18 ++++++++
 ...eb => netCDF-Fortran-4.4.5-intel-2017c.eb} |  8 ++--
 3 files changed, 65 insertions(+), 4 deletions(-)
 create mode 100644 a/ABINIT/ABINIT-8.10.3-intel-2017c.eb
 create mode 100644 n/netCDF-Fortran/netCDF-Fortran-4.4.4-intel-2017b.eb
 rename n/netCDF-Fortran/{netCDF-Fortran-4.4.4-iomkl-2017b.eb => netCDF-Fortran-4.4.5-intel-2017c.eb} (77%)

diff --git a/a/ABINIT/ABINIT-8.10.3-intel-2017c.eb b/a/ABINIT/ABINIT-8.10.3-intel-2017c.eb
new file mode 100644
index 00000000..a193673c
--- /dev/null
+++ b/a/ABINIT/ABINIT-8.10.3-intel-2017c.eb
@@ -0,0 +1,43 @@
+# IT4Innovations 2019
+
+easyblock = 'ConfigureMake'
+
+name = 'ABINIT'
+version = '8.10.3'
+
+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': '2017c'}
+
+source_urls = ['https://github.com/abinit/abinit/archive/']
+sources = ['abinit-8.10.3.tar.gz']
+
+configopts = '--with-mpi-prefix=$EBROOTIMPI/intel64 --with-dft-flavor="atompaw+bigdft+libxc+wannier90" '
+configopts += '--with-netcdf-incs="-I$EBROOTNETCDF/include -I$EBROOTNETCDFMINFORTRAN/include" '
+configopts += '--with-netcdf-libs="-L$EBROOTNETCDF/lib -lnetcdf -L$EBROOTNETCDFMINFORTRAN/lib -lnetcdff" '
+configopts += 'CC=mpicc CXX=mpicxx FC=mpif90 --enable-mpi --enable-mpi-io --enable-64bit-flags --enable-optim="yes" --enable-gw-dpc="yes" --enable-memory-profiling="no" --enable-openmp="no" --enable-maintainer-checks="no" --enable-debug="no" '
+
+dependencies = [
+#    ('libxc', '4.3.4'),
+    ('netCDF', '4.6.2'),
+    ('netCDF-Fortran', '4.4.5'),
+]
+
+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/n/netCDF-Fortran/netCDF-Fortran-4.4.4-intel-2017b.eb b/n/netCDF-Fortran/netCDF-Fortran-4.4.4-intel-2017b.eb
new file mode 100644
index 00000000..5cfb9a87
--- /dev/null
+++ b/n/netCDF-Fortran/netCDF-Fortran-4.4.4-intel-2017b.eb
@@ -0,0 +1,18 @@
+name = 'netCDF-Fortran'
+version = '4.4.4'
+
+homepage = 'http://www.unidata.ucar.edu/software/netcdf/'
+description = """NetCDF (network Common Data Form) is a set of software libraries
+ and machine-independent data formats that support the creation, access, and sharing of array-oriented
+ scientific data."""
+
+toolchain = {'name': 'intel', 'version': '2017b'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/Unidata/netcdf-fortran/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['44b1986c427989604df9925dcdbf6c1a977e4ecbde6dd459114bca20bf5e9e67']
+
+dependencies = [('netCDF', '4.4.1.1')]
+
+moduleclass = 'data'
diff --git a/n/netCDF-Fortran/netCDF-Fortran-4.4.4-iomkl-2017b.eb b/n/netCDF-Fortran/netCDF-Fortran-4.4.5-intel-2017c.eb
similarity index 77%
rename from n/netCDF-Fortran/netCDF-Fortran-4.4.4-iomkl-2017b.eb
rename to n/netCDF-Fortran/netCDF-Fortran-4.4.5-intel-2017c.eb
index 7403df1f..3257b380 100644
--- a/n/netCDF-Fortran/netCDF-Fortran-4.4.4-iomkl-2017b.eb
+++ b/n/netCDF-Fortran/netCDF-Fortran-4.4.5-intel-2017c.eb
@@ -1,19 +1,19 @@
-# IT4Innovations 2018
+# IT4Innovations 2019
 
 name = 'netCDF-Fortran'
-version = '4.4.4'
+version = '4.4.5'
 
 homepage = 'http://www.unidata.ucar.edu/software/netcdf/'
 description = """NetCDF (network Common Data Form) is a set of software libraries
  and machine-independent data formats that support the creation, access, and sharing of array-oriented
  scientific data."""
 
-toolchain = {'name': 'iomkl', 'version': '2017b'}
+toolchain = {'name': 'intel', 'version': '2017c'}
 toolchainopts = {'pic': True}
 
 sources = ['v%(version)s.tar.gz']
 source_urls = ['https://github.com/Unidata/netcdf-fortran/archive']
 
-dependencies = [('netCDF', '4.6.1')]
+dependencies = [('netCDF', '4.6.2')]
 
 moduleclass = 'data'