Merge branch 'it4i-karolina'

v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential.eb

@@ -1,5 +1,5 @@
-# IT4Innovations 2021
+# IT4Innovations 2022
-# LK JK
+# JK
 
 easyblock = 'MakeCp'
 
@@ -12,9 +12,11 @@ description = """The Vienna Ab initio Simulation Package (VASP) is a local_compu
 materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
 from first principles.
 
+Starting from version 6.3.0, we have decided to compile VASP with HDF5 and Wannier90 support.
+
 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."""
+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 for verifying your licenses. After succesful verification You will be granted access to VASP in our enviroment."""
 
 toolchain = {'name': 'intel', 'version': '2021b'}
 toolchainopts = {'pic': True, 'usempi': True}
@@ -22,36 +24,35 @@ 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.tgz']
+patches = ['VASP-6.3.1-intel-2021b-cluster-independent.patch']
+checksums = [
+    'adcf83bdfd98061016baae31616b54329563aa2739573f069dd9df19c2071ad3',  # vasp.6.3.0.tgz
+    # VASP-6.3.1-intel-2021b-cluster-independent.patch
+    '074393cb052982469e2b8d67363f69807b75584564b1bd2e51eaf56085d3951c',
+]
 
+# cluster independent settings - Wannier90 and HDF5 settings, FFLAGS etc.
+dependencies = [
+    ('HDF5', '1.12.1', '-parallel'),
+    ('Wannier90', '3.1.0', '-serial'),
+]
+
+# copy over makefile.include for intel toolchain
 prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
 
-# AMD/intel cpu
+# Cluster specific options!
+# check for each VASP version to make sure it's consistent
 import os
 if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    prebuildopts += 'sed -i -e "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=core-avx2|" makefile.include && '
     prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
-
+else:
-# path to libfftw3xf_intel.a is hardcoded in makefile.include
+    prebuildopts += 'sed -i -e "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=xHost|" 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      = -O3 -ip -march=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 && '
 
 # VASP uses LIBS as a list of folders
 prebuildopts += 'unset LIBS && '
 
-#prebuildopts += 'exit 1'
+buildopts = ' std gam ncl '
-
-buildopts = 'std gam ncl ' # 'BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
 
 parallel = 1
 

v/VASP/VASP-6.3.1-intel-2021b-cluster-independent.patch

@@ -0,0 +1,53 @@
+IT4Innovations 2022
+JK
+
+This patch makes cluster independent changes to the compilation process:
+namely, it mostly sets paths to relevant libraries.
+Cluster specific changes should be specified in easyconfig through CLUSTERNAME variable.
+diff -ru vasp.6.3.1.orig/arch/makefile.include.intel vasp.6.3.1/arch/makefile.include.intel
+--- vasp.6.3.1.orig/arch/makefile.include.intel	2022-06-17 17:40:07.266733000 +0200
++++ vasp.6.3.1/arch/makefile.include.intel	2022-06-17 17:40:07.253626000 +0200
+@@ -16,13 +16,13 @@
+ 
+ FREE        = -free -names lowercase
+ 
+-FFLAGS      = -assume byterecl -w
++FFLAGS      = -FR -assume byterecl
+ 
+ OFLAG       = -O2
+ OFLAG_IN    = $(OFLAG)
+ DEBUG       = -O0
+ 
+-OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
++OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o ${EBROOTIMKLMINFFTW}/lib/libfftw3xf_intel.a
+ OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
+ OBJECTS_O2 += fft3dlib.o
+ 
+@@ -53,18 +53,18 @@
+ 
+ # Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
+ # (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
+-FCL        += -qmkl=sequential
+-MKLROOT    ?= /path/to/your/mkl/installation
++#FCL        += -qmkl=sequential
++MKLROOT    ?= ${MKLROOT}
+ LLIBS      += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
+ INCS        =-I$(MKLROOT)/include/fftw
+ 
+ # HDF5-support (optional but strongly recommended)
+-#CPP_OPTIONS+= -DVASP_HDF5
+-#HDF5_ROOT  ?= /path/to/your/hdf5/installation
+-#LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
+-#INCS       += -I$(HDF5_ROOT)/include
++CPP_OPTIONS+= -DVASP_HDF5
++HDF5_ROOT  ?= ${EBROOTHDF5}
++LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
++INCS       += -I$(HDF5_ROOT)/include
+ 
+ # For the VASP-2-Wannier90 interface (optional)
+-#CPP_OPTIONS    += -DVASP2WANNIER90
+-#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
+-#LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier
++CPP_OPTIONS    += -DVASP2WANNIER90
++WANNIER90_ROOT ?= ${EBROOTWANNIER90}
++LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier

v/VASP/VASP-6.3.1-intel-2021b-mkl=sequential-HDF5-Wannier.eb

@@ -1,86 +0,0 @@
-# IT4Innovations 2021
-# LK JK
-
-easyblock = 'MakeCp'
-
-name = 'VASP'
-version = '6.3.1'
-versionsuffix = '-mkl=sequential-HDF5-1.12.1-Wannier90-3.1.0'
-
-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.
-
-This is a customized compilation which includes HDF5 library and an interface to Wannier90.
-
-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': '2021b'}
-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.tgz']
-checksums = ['113db53c4346287c89982f52887a65d12d246e38de7ccd024e44499c4774dc66']
-
-dependencies = [
-    ('HDF5', '1.12.1', '-parallel'),
-    ('Wannier90', '3.1.0', '-serial'),
-]
-
-prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
-
-# AMD/intel cpu
-import os
-if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
-   prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" 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      = -O3 -ip -march=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 && '
-
-# HDF5-support
-prebuildopts += 'sed -i "s|#CPP_OPTIONS+= -DVASP_HDF5|CPP_OPTIONS += -DVASP_HDF5|" makefile.include && '
-prebuildopts += 'sed -i "s|#HDF5_ROOT  ?= /path/to/your/hdf5/installation|HDF5_ROOT   ?= ${EBROOTHDF5}|" makefile.include && '
-prebuildopts += 'sed -i "s|#LLIBS      += -L\$(HDF5_ROOT)/lib -lhdf5_fortran|LLIBS       += -L\$(HDF5_ROOT)/lib -lhdf5_fortran|" makefile.include && '
-prebuildopts += 'sed -i "s|#INCS       += -I\$(HDF5_ROOT)/include|INCS        += -I\$(HDF5_ROOT)/include|" makefile.include && '
-
-# Wannier90 interface
-prebuildopts += 'sed -i "s|#CPP_OPTIONS    += -DVASP2WANNIER90|CPP_OPTIONS     += -DVASP2WANNIER90|" makefile.include && '
-prebuildopts += 'sed -i "s|#WANNIER90_ROOT ?= /path/to/your/wannier90/installation|WANNIER90_ROOT  ?= ${EBROOTWANNIER90}|" makefile.include && '
-prebuildopts += 'sed -i "s|#LLIBS          += -L\$(WANNIER90_ROOT)/lib -lwannier|LLIBS           += -L\$(WANNIER90_ROOT)/lib -lwannier|" makefile.include && '
-
-# VASP uses LIBS as a list of folders
-prebuildopts += 'unset LIBS && '
-
-#prebuildopts += 'exit 1'
-
-buildopts = 'std gam ncl ' # 'BLACS="$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'

v/VASP/VASP-6.3.1-intel-2021b-test.eb

@@ -0,0 +1,61 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.3.1'
+versionsuffix = '-test'
+
+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.
+
+This is a customized compilation which includes HDF5 library and an interface to Wannier90.
+
+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': '2021b'}
+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.tgz']
+patches = ['VASP-6.3.1-HDF5-WANNIER.patch']
+checksums = [
+    '113db53c4346287c89982f52887a65d12d246e38de7ccd024e44499c4774dc66',  # vasp.6.3.1.tgz
+    '5da3eda9adbf29554070f839fe770a7b64494a3e60d2fd1040d577a620fa046d',  # VASP-6.3.1-HDF5-WANNIER.patch
+]
+
+dependencies = [
+    ('HDF5', '1.12.1', '-parallel'),
+    ('Wannier90', '3.1.0', '-serial'),
+]
+
+prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
+
+# AMD/intel cpu
+#import os
+#if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+#   prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '   
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+buildopts = 'std gam ncl ' # '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'