Merge branch 'it4i-karolina'

v/VASP/VASP-5.4.4-intel-2020a.eb

@@ -0,0 +1,62 @@
+# IT4Innovations 2020
+# JK LK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '5.4.4'
+
+homepage = 'http://www.vasp.at'
+description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
+materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
+from first principles.
+
+To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
+
+Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""
+
+# 'crashes with intel > 2020a' test
+toolchain = {'name': 'intel', 'version': '2020a'}
+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 = ['%(namelower)s.%(version)s.tar.gz']
+checksums = ['5bd2449462386f01e575f9adf629c08cb03a13142806ffb6a71309ca4431cfb3']
+
+prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
+
+# remove mkl flag (FCL) to prevent mixing dynamic libs with the static libs in
+# LIBBLACS/SCALAPACK
+prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && '
+
+# OFLAG      = -O2 -xAVX
+prebuildopts += 'sed -i "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=xHost|" makefile.include && '
+
+# OBJECTS, FFLAGS and MKLROOT
+prebuildopts += 'sed -i "s|\(OBJECTS\s\+=\) fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|\\1 fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
+prebuildopts += 'sed -i "s|\(FFLAGS\s\+=\) -assume byterecl -w|\\1 -FR -assume byterecl|" makefile.include && '
+prebuildopts += 'sed -i "s|\(BLAS\s\+=\)|\\1 -mkl=sequential|" makefile.include && '
+
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+buildopts = 'std gam ncl '
+
+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': []
+}
+
+modluafooter = 'add_property("state","license")'
+
+moduleclass = 'phys'

y/Yambo/Yambo-5.1.0-intel-2021a.eb

@@ -26,11 +26,11 @@ sources = [
         'filename': '0.0.2.tar.gz',
         'extract_cmd': 'tar --strip-components=1 -xzf %s -C yambo-%(version)s/lib/yambo/',
     },
-    {
-        'source_urls': ['https://github.com/yambo-code/yambo/files/783150/'],
-        'filename': 'libxc-2.2.3.tar.gz',
-        'extract_cmd': local_copy_cmd_pattern,
-    },
+#    {
+#        'source_urls': ['https://github.com/yambo-code/yambo/files/783150/'],
+#        'filename': 'libxc-2.2.3.tar.gz',
+#        'extract_cmd': local_copy_cmd_pattern,
+#    },
     {
         'source_urls': ['https://github.com/yambo-code/yambo/files/962173/'],
         'filename': 'iotk-y1.2.2.tar.gz',
@@ -40,7 +40,7 @@ sources = [
 checksums = [
     'ce8d4af0f29e996f797a5823ee70b559dc8cc6ed5cc59eadb9a0abbe20ebf04f',  # 5.1.0.tar.gz
     'cac7e4bf93e16d3cdf640d034e15854455a08dad796aece3cad5c7c491a68a59',  # 0.0.2.tar.gz
-    '2f2b00b77a75c7fe8fe3f3ae70700cf28a09ff8d0ce791e47980ff7f9cde68e7',  # libxc-2.2.3.tar.gz
+#    '2f2b00b77a75c7fe8fe3f3ae70700cf28a09ff8d0ce791e47980ff7f9cde68e7',  # libxc-2.2.3.tar.gz
     'c0a4eb19f3e885d83d7afa52eb90658fba7cb1cb6e66049866a98dcc980de543',  # iotk-y1.2.2.tar.gz
 ]
 
@@ -63,6 +63,7 @@ configopts += '--with-netcdf-path="$EBROOTNETCDF" '
 configopts += '--with-netcdff-path="$EBROOTNETCDFMINFORTRAN" '
 configopts += '--with-hdf5-path="$HDF5_DIR" '
 
+prebuildopts = ' FC=mpiifort F77=mpiifort  CC=mpiicc '
 buildopts = 'all'
 
 parallel = 1