From 8a56a6eb67e948cff8ac2aa429ed802486815383 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: Mon, 21 Dec 2020 12:08:25 +0100
Subject: [PATCH] new file:
v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-BEEF.eb
---
...P-5.4.4-intel-2020a-mkl=sequential-BEEF.eb | 70 +++++++++++++++++++
1 file changed, 70 insertions(+)
create mode 100644 v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-BEEF.eb
diff --git a/v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-BEEF.eb b/v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-BEEF.eb
new file mode 100644
index 00000000..3782f463
--- /dev/null
+++ b/v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-BEEF.eb
@@ -0,0 +1,70 @@
+# IT4Innovations 2020
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '5.4.4'
+versionsuffix = '-mkl=sequential-BEEF'
+
+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 academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
+
+Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
+
+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']
+
+dependencies = [
+ ('zlib', '1.2.11', '', True),
+ ('BEEF', '0.1.1'),
+]
+
+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 && '
+
+# OFLAG = -O2 -xAVX
+prebuildopts += 'sed -i "s|OFLAG = -O2|OFLAG = -O2 -ip -xHost|" makefile.include && '
+
+# objects add MKLROOT
+prebuildopts += 'sed -i "s|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
+
+prebuildopts += 'sed -i "s|FFLAGS = -assume byterecl -w|FFLAGS = -FR -assume byterecl|" makefile.include && '
+prebuildopts += 'sed -i "s|BLAS =|BLAS = -mkl=sequential|" makefile.include && '
+
+## libbeef
+prebuildopts += 'sed -i "s|LLIBS =|LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) -L$EBROOTBEEF -lbeef|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+#prebuildopts += 'exit 1'
+
+buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
+
+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'