modified: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch

modified:   v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb
	new file:   v/VASP/VASP-6.3.2-intel-2021b-adjust-makefile.patch
	new file:   v/VASP/VASP-6.3.2-intel-2021b.eb

v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch

@@ -1,7 +1,7 @@
-# IT4Innovations 2022
+# IT4Innovations 2023
 # JK
-#
-# Adjusts makefile.include for use within the EasyBuild environment.
+
+Does not include W90 because of the problems during compilation.
 --- arch/makefile.include.nvhpc_acc.orig	2022-09-02 21:28:42.393086358 +0200
 +++ arch/makefile.include.nvhpc_acc	2022-09-02 21:28:48.142969028 +0200
 @@ -16,8 +16,8 @@

v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb

@@ -33,9 +33,9 @@ toolchainopts = {'pic': True}
 sources = ['%(namelower)s.%(version)s.tgz']
 patches = ['VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch']
 checksums = [
-    'f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a',  # vasp.6.3.2.tgz
-    # VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch
-    'ba944e61219684af0313fc32fd64c31a0b61919b8c3829ed4651c40d60675ed3',
+    {'vasp.6.3.2.tgz': 'f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a'},
+    {'VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch':
+     '397bb216387c7817c052d7224be0c1712e44830e4b66c3843e064e547ccdc0ab'},
 ]
 
 dependencies = [

v/VASP/VASP-6.3.2-intel-2021b-adjust-makefile.patch

@@ -0,0 +1,46 @@
+diff -ruN vasp.6.3.2.orig/arch/makefile.include.intel vasp.6.3.2/arch/makefile.include.intel
+--- vasp.6.3.2.orig/arch/makefile.include.intel	2023-01-16 17:41:26.286381000 +0100
++++ vasp.6.3.2/arch/makefile.include.intel	2023-01-16 17:44:54.472454000 +0100
+@@ -16,13 +16,13 @@
+ 
+ FREE        = -free -names lowercase
+ 
+-FFLAGS      = -assume byterecl -w
++FFLAGS      = -FR -assume byterecl
+ 
+-OFLAG       = -O2
++OFLAG       = -O3 -ip -march=xHost
+ 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
+ 
+@@ -54,17 +54,17 @@
+ # 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
++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-6.3.2-intel-2021b.eb

@@ -0,0 +1,61 @@
+# IT4Innovations 2023
+# JK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.3.2'
+
+homepage = 'http://www.vasp.at'
+docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
+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."""
+
+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-6.3.2-intel-2021b-adjust-makefile.patch']
+checksums = [
+    {'vasp.6.3.2.tgz': 'f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a'},
+    {'VASP-6.3.2-intel-2021b-adjust-makefile.patch':
+     '007efcd2c0ba05145615c6df21726d6f95460fae2ed7f7478349f09e14023676'},
+]
+
+# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
+# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90. 
+dependencies = [
+    ('HDF5', '1.12.1', '-parallel'),
+    ('Wannier90', '3.1.0', '-serial'),
+]
+
+prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
+
+# AMD/Intel CPU switch - We set xHost by default; change it to -march=core-avx2 when necessary
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
+    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 = 'chem'