Merge branch 'easyconfigs-it4i-salomon'

i/imkl/imkl-2017.0.098-iimpi-2017.00-GCC-5.4.0-2.26.eb

@@ -32,7 +32,7 @@ postinstallcmds = [
 ]
 
 modextravars = {
-    'MKL_EXAMPLES': ''%(installdir)s/mkl/examples/',
+    'MKL_EXAMPLES': '%(installdir)s/mkl/examples/',
 }
 
 moduleclass = 'numlib'

v/VASP/VASP-5.4.1-24Jun15-intel-2015b-UV2000.eb

@@ -1,42 +0,0 @@
-easyblock = 'MakeCp'
-
-name = 'VASP'
-version = '5.4.1'
-versionsuffix = '-24Jun15-UV'
-
-homepage = 'http://www.vasp.at'
-description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale
-materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
-from first principles."""
-
-toolchain = {'name': 'intel', 'version': '2015b'}
-toolchainopts = {'pic': True, 'usempi': True}
-
-# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
-sources = ['vasp.5.4.1.tar']
-
-dependencies = [
-    ('FFTW', '3.3.4'),
-    ('zlib', '1.2.8'),
-]
-
-prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
-
-# path to libfftw3xf_intel.a is hardcoded in makefile.include
-prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
-
-# VASP uses LIBS as a list of folders
-prebuildopts += 'unset LIBS && '
-
-buildopts = 'all BLACS="$LIBBLACS" '
-
-parallel = 1
-
-files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
-
-sanity_check_paths = {
-    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
-    'dirs': []
-}
-
-moduleclass = 'phys'

v/VASP/VASP-5.4.1-24Jun15-intel-2015b.eb

@@ -13,7 +13,7 @@ toolchain = {'name': 'intel', 'version': '2015b'}
 toolchainopts = {'pic': True, 'usempi': True}
 
 # Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
-sources = ['vasp.5.4.1.tar']
+sources = ['vasp.5.4.1.tar.gz']
 
 dependencies = [
     ('FFTW', '3.3.4'),

v/VASP/VASP-5.4.1-24Jun15-intel-2017.00.eb

@@ -13,11 +13,11 @@ toolchain = {'name': 'intel', 'version': '2017.00'}
 toolchainopts = {'pic': True, 'usempi': True}
 
 # Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
-sources = ['vasp.5.4.1.tar']
+sources = ['vasp.5.4.1.tar.gz']
 
 dependencies = [
     ('FFTW', '3.3.5'),
-    ('zlib', '1.2.8'),
+    ('zlib', '1.2.8', '', True),
 ]
 
 prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '

v/VASP/VASP-5.4.1-24Jun15-intel-2017a.eb

@@ -16,8 +16,8 @@ toolchainopts = {'pic': True, 'usempi': True}
 sources = ['vasp.5.4.1.tar']
 
 dependencies = [
-    ('FFTW', '3.3.5'),
+    ('FFTW', '3.3.6'),
-    ('zlib', '1.2.11'),
+    ('zlib', '1.2.11', '', True),
 ]
 
 prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '

v/VASP/VASP-5.4.1-intel-2016.02-GCC-4.9.eb

@@ -1,36 +0,0 @@
-easyblock = 'MakeCp'
-
-name = 'VASP'
-version = '5.4.1'
-
-homepage = 'http://www.vasp.at'
-description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale
-materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
-from first principles."""
-
-toolchain = {'name': 'intel', 'version': '2016.02-GCC-4.9'}
-toolchainopts = {'usempi': True}
-
-# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
-sources = [SOURCELOWER_TAR_GZ]
-
-prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
-
-# path to libfftw3xf_intel.a is hardcoded in makefile.include
-prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
-
-# VASP uses LIBS as a list of folders
-prebuildopts += 'unset LIBS && '
-
-buildopts = 'all BLACS="$LIBBLACS" '
-
-parallel = 1
-
-files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
-
-sanity_check_paths = {
-    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
-    'dirs': []
-}
-
-moduleclass = 'phys'

v/VASP/VASP-5.4.4-intel-2017a.eb

@@ -1,23 +1,22 @@
 easyblock = 'MakeCp'
 
 name = 'VASP'
-version = '5.4.1'
+version = '5.4.4'
-versionsuffix = '-24Jun15-UV'
 
 homepage = 'http://www.vasp.at'
 description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale
 materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
 from first principles."""
 
-toolchain = {'name': 'intel', 'version': '2015b'}
+toolchain = {'name': 'intel', 'version': '2017a'}
 toolchainopts = {'pic': True, 'usempi': True}
 
 # Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
-sources = ['vasp.5.4.1.tar']
+sources = ['%s.%s.tar.gz' % (name.lower(), version)]
 
 dependencies = [
-    ('FFTW', '3.3.4'),
+    ('FFTW', '3.3.6'),
-    ('zlib', '1.2.8'),
+    ('zlib', '1.2.11', '', True),
 ]
 
 prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
@@ -25,10 +24,13 @@ prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
 # path to libfftw3xf_intel.a is hardcoded in makefile.include
 prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
 
+# remove mkl flag to prevent mixing dynamic libs with the static libs in LIBBLACS/SCALAPACK
+prebuildopts += 'sed -i "s|-mkl=sequential||" makefile.include && '
+
 # VASP uses LIBS as a list of folders
 prebuildopts += 'unset LIBS && '
 
-buildopts = 'all BLACS="$LIBBLACS" '
+buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK"'
 
 parallel = 1