new file: d/DL_MG/DL_MG-2.1.4-intel-2021b.eb

new file:   d/DL_MG/DL_MG-3.0.0-intel-2021b-disable-openmp.patch
	new file:   d/DL_MG/DL_MG-3.0.0-intel-2021b.eb
	new file:   i/iimpi/iimpi-2021b-VASP-SCPC.eb
	new file:   p/PSPFFT/PSPFFT-1.0-intel-2021b.eb
	new file:   p/PSPFFT/pspfft-1.0-intel-2021b-makefile-setup.patch
	new file:   p/phonopy/phonopy-2.15.1-conda.eb
	new file:   v/VASP/VASP-6.3.2-intel-2021b-SCPC.eb
	deleted:    p/phonopy/phonopy-2.15.0-conda.eb

d/DL_MG/DL_MG-2.1.4-intel-2021b.eb

@@ -0,0 +1,37 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'MakeCp'
+
+name = 'DL_MG'
+version = '2.1.4'
+
+homepage = 'https://bitbucket.org/dlmgteam/dl_mg_code_public/src/master/'
+description = """DL_MG is a parallel (MPI+OpenMP) 3D geometric high order finite difference multigrid solver for Poisson and Poisson-Boltzmann Equations written in Fortran."""
+
+toolchain = {'name': 'intel', 'version': '2021b'}
+toolchainopts = {'usempi': True, 'openmp': False}
+
+sources = ['dlmg-v%(version)s.tar.gz']
+patches = ['DL_MG-3.0.0-intel-2021b-disable-openmp.patch']
+checksums = [
+    'c025fe3c2f8ea69404e762619ebd514c85532a33065912758cca1c1a3d705e10',  # dlmg-v2.1.4.tar.gz
+    '2a26acffb55095936147a8ef5db2105d691d257a86106e5459913403eb0c7380',  # DL_MG-3.0.0-intel-2021b-disable-openmp.patch
+]
+
+# have to disable openmp for VASP to link against DL_MG library
+buildopts = ' PLATFORM=RH65_workstation_intel16_intelmpi USE_MPI=yes '
+
+files_to_copy = ''
+
+postinstallcmds = [
+    ' mkdir %(installdir)s/lib ',
+    ' cp %(builddir)s/dlmg-v%(version)s/lib/* %(installdir)s/lib '
+]
+
+sanity_check_paths = {
+    'files': ['lib/libdlmg.a', 'lib/dl_mg.mod'],
+    'dirs': ['lib']
+}
+
+moduleclass = 'phys'

d/DL_MG/DL_MG-3.0.0-intel-2021b-disable-openmp.patch

@@ -0,0 +1,12 @@
+diff -Nru dlmg-v3.0.0.orig/platforms/RH65_workstation_intel16_intelmpi.inc dlmg-v3.0.0/platforms/RH65_workstation_intel16_intelmpi.inc
+--- dlmg-v3.0.0.orig/platforms/RH65_workstation_intel16_intelmpi.inc	2022-08-12 12:03:32.077512000 +0200
++++ dlmg-v3.0.0/platforms/RH65_workstation_intel16_intelmpi.inc	2022-08-12 12:04:27.322557000 +0200
+@@ -17,7 +17,7 @@
+ COMP  := intel
+ BUILD := opt
+ 
+-USE_OPENMP = yes
++USE_OPENMP = no
+ 
+ MPIFLAGS          := -DMPI
+ 

d/DL_MG/DL_MG-3.0.0-intel-2021b.eb

@@ -0,0 +1,37 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'MakeCp'
+
+name = 'DL_MG'
+version = '3.0.0'
+
+homepage = 'https://bitbucket.org/dlmgteam/dl_mg_code_public/src/master/'
+description = """DL_MG is a parallel (MPI+OpenMP) 3D geometric high order finite difference multigrid solver for Poisson and Poisson-Boltzmann Equations written in Fortran."""
+
+toolchain = {'name': 'intel', 'version': '2021b'}
+toolchainopts = {'usempi': True, 'openmp': False}
+
+sources = ['dlmg-v%(version)s.tar.gz']
+patches = ['DL_MG-3.0.0-intel-2021b-disable-openmp.patch']
+checksums = [
+    '5f70339c35e5dfd4b25935570b95798391c6aceef23ccfe68cc2b1a2406c409d',  # dlmg-v3.0.0.tar.gz
+    '2a26acffb55095936147a8ef5db2105d691d257a86106e5459913403eb0c7380',  # DL_MG-3.0.0-intel-2021b-disable-openmp.patch
+]
+
+# have to disable openmp for VASP to link against DL_MG library
+buildopts = ' PLATFORM=RH65_workstation_intel16_intelmpi USE_MPI=yes '
+
+files_to_copy = ''
+
+postinstallcmds = [
+    ' mkdir %(installdir)s/lib ',
+    ' cp %(builddir)s/dlmg-v%(version)s/lib/* %(installdir)s/lib '
+]
+
+sanity_check_paths = {
+    'files': ['lib/libdlmg.a', 'lib/dl_mg.mod'],
+    'dirs': ['lib']
+}
+
+moduleclass = 'phys'

i/iimpi/iimpi-2021b-VASP-SCPC.eb

@@ -0,0 +1,21 @@
+# This is an easyconfig file for EasyBuild, see http://easybuilders.github.io/easybuild
+easyblock = 'Toolchain'
+
+name = 'iimpi'
+version = '2021b'
+versionsuffix = '-VASP-SCPC'
+
+homepage = 'https://software.intel.com/parallel-studio-xe'
+description = """Intel C/C++ and Fortran compilers, alongside Intel MPI."""
+
+toolchain = SYSTEM
+
+local_comp_ver = '2021.4.0'
+dependencies = [
+    ('intel-compilers', local_comp_ver),
+    ('impi', local_comp_ver, '', ('intel-compilers', local_comp_ver)),
+]
+
+buildopts = "-mt_mpi MPI_THREAD_MULTIPLE"
+
+moduleclass = 'toolchain'

p/PSPFFT/PSPFFT-1.0-intel-2021b.eb

@@ -0,0 +1,39 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'MakeCp'
+
+name = 'PSPFFT'
+version = '1.0'
+
+homepage = 'http://eagle.phys.utk.edu/pspfft/trac/'
+description = """PSPFFT is a library to solve Poisson's equation for an isolated system on a three-dimensional unigrid mesh using FFTs. The solver is parallelized using MPI. An arbitrary number of processors may be used (subject to some constraints). The program has been tested on from 1 up to 13,000 MPI processes."""
+
+toolchain = {'name': 'intel', 'version': '2021b'}
+toolchainopts = {'usempi': True, 'openmp': False} 
+
+source_urls = ['http://eagle.phys.utk.edu/pspfft/trac/raw-attachment/wiki/Download/']
+sources = ['%(namelower)s-%(version)s.tar.gz']
+patches = ['pspfft-1.0-intel-2021b-makefile-setup.patch']
+checksums = [
+    '8cd62f350271af54cf7d3119201cbdff3e26cd6447558f79e3711b8f8a9e0207',  # pspfft-1.0.tar.gz
+    '849abfb25aee9c85926e30f4e92d2f53b83f8f389572d7369aacb627e16253a1',  # pspfft-1.0-intel-2021b-makefile-setup.patch
+]
+
+build_cmd = 'cd Build && make '
+postinstallcmds = [
+    ' cd Build && make install && cd ../ ',
+    ' mkdir -p %(installdir)s/lib ',
+    ' mkdir -p %(installdir)s/include ',
+    ' cp %(builddir)s/%(namelower)s-%(version)s/install/include/* %(installdir)s/include ',
+    ' cp %(builddir)s/%(namelower)s-%(version)s/install/lib/libpspfft.a %(installdir)s/lib '
+]
+
+files_to_copy = ''
+
+sanity_check_paths = {
+    'files': ['lib/libpspfft.a'],
+    'dirs': ['lib', 'include']
+}
+
+moduleclass = 'phys'

p/PSPFFT/pspfft-1.0-intel-2021b-makefile-setup.patch

@@ -0,0 +1,48 @@
+diff -Nru pspfft-1.0.orig/Config/Makefile_Build pspfft-1.0/Config/Makefile_Build
+--- pspfft-1.0.orig/Config/Makefile_Build	2022-08-10 11:00:54.307622000 +0200
++++ pspfft-1.0/Config/Makefile_Build	2022-08-10 11:11:57.981694000 +0200
+@@ -8,5 +8,5 @@
+ VPATH = $(VPATH_SOURCES):../
+ OBJECTS = $(SOURCES)
+ 
+-INCLUDE = $(INCLUDE_FFTW) $(INCLUDE_SILO)
+-LIBRARIES = $(LIBRARY_FFTW) $(LIBRARY_SILO)
++INCLUDE = $(INCLUDE_FFTW)
++LIBRARIES = $(LIBRARY_FFTW)
+diff -Nru pspfft-1.0.orig/Config/Makefile_Config pspfft-1.0/Config/Makefile_Config
+--- pspfft-1.0.orig/Config/Makefile_Config	2022-08-10 11:00:54.288126000 +0200
++++ pspfft-1.0/Config/Makefile_Config	2022-08-10 11:48:36.017884000 +0200
+@@ -1,25 +1,25 @@
+ # Sample
+ 
+ #-- Specify compilers and appropriate flags
+-C_COMPILE  = mpicc -c
++C_COMPILE  = mpiicc -c
+ C_DEBUG    = -g -Wall
+ C_OPTIMIZE = -O3
+ 
+-FORTRAN_COMPILE  = mpif90 -c
++FORTRAN_COMPILE  = mpiifort -c
+ FORTRAN_DEBUG    = -g -gdwarf-2 -ffpe-trap=invalid,zero,overflow -Wall
+ FORTRAN_OPTIMIZE = -O3
+ 
+ #-- Specify linker to link the Fortran Test programs with. 
+-LINK = mpif90
++LINK = mpiifort
+ 
+ #-- Specify location of FFTW library.
+-INCLUDE_FFTW  = -I /usr/include
+-LIBRARY_FFTW  = -L /usr/lib64 -lfftw3
++INCLUDE_FFTW  = -I ${EBDEVELIMKLMINFFTW}
++LIBRARY_FFTW  = -L ${EBROOTIMKLMINFFTW}/lib -lfftw3xf_intel
+ 
+ #-- Specify location of Silo library. This is only necessary to compile 
+ #   & run Test programs. PSPFFT itself does not need this. 
+-INCLUDE_SILO  = -I /usr/local/silo/4.7.2/gcc/include
+-LIBRARY_SILO  = -L /usr/local/silo/4.7.2/gcc/lib -lsilo
++#INCLUDE_SILO  = -I /usr/local/silo/4.7.2/gcc/include
++#LIBRARY_SILO  = -L /usr/local/silo/4.7.2/gcc/lib -lsilo
+ 
+ #-- Specify the directory to install PSPFFT
+-INSTALL = /usr/local/pspfft/1.0/${PE}
++INSTALL = ../install

p/phonopy/phonopy-2.15.1-conda.eb

@@ -4,7 +4,7 @@
 easyblock = "Conda"
 
 name = 'phonopy'
-version = '2.15.0'
+version = '2.15.1'
 versionsuffix = '-conda'
 
 homepage = 'http://phonopy.sourceforge.net/phono3py/index.html'

v/VASP/VASP-6.3.2-intel-2021b-SCPC.eb

@@ -0,0 +1,96 @@
+# IT4Innovations 2022
+# JK LK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.3.2'
+versionsuffix = '-SCPC'
+
+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.
+
+This module has been modified to include the SCPC method. Please note that vasp_ncl is unstable and therefore not included.
+
+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']
+checksums = ['f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a']
+
+# 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'),
+    ('DL_MG', '2.1.4'), # use v2.1.4 because of segfaults with newer versions
+    ('PSPFFT', '1.0'),
+]
+
+prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
+
+# OFLAG to -O3 -march
+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 fftw3d.o fft3dlib.o|\\1 fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o ${EBROOTIMKLMINFFTW}/lib/libfftw3xf_intel.a|" makefile.include && '
+prebuildopts += 'sed -i "s|\(FFLAGS\s\+=\) -assume byterecl -w|\\1 -FR -assume byterecl|" makefile.include && '
+prebuildopts += 'sed -i "s|\(MKLROOT\s\+?=\) /path/to/your/mkl/installation|\\1 ${MKLROOT}|" makefile.include && '
+
+# HDF5 support
+prebuildopts += 'sed -i "/DVASP_HDF5/,+s|^#||" makefile.include && '
+prebuildopts += 'sed -i "s|#\(HDF5_ROOT\s\+?=\) /path/to/your/hdf5/installation|\\1 ${EBROOTHDF5}|" makefile.include && '
+prebuildopts += 'sed -i "/L\$(HDF5_ROOT)\/lib -lhdf5_fortran/,+s|^#||" makefile.include && '
+prebuildopts += 'sed -i "/I\$(HDF5_ROOT)\/include/,+s|^#||" makefile.include && '
+
+# Wannier90 interface
+prebuildopts += 'sed -i "/DVASP2WANNIER90/,+s|^#||" makefile.include && '
+prebuildopts += 'sed -i "s|#\(WANNIER90_ROOT\s\+?=\) /path/to/your/wannier90/installation|\\1 ${EBROOTWANNIER90}|" makefile.include && '
+prebuildopts += 'sed -i "/L\$(WANNIER90_ROOT)\/lib -lwannier/,+s|^#||" makefile.include && '
+
+# SCPC method
+prebuildopts += 'sed -i "s|\(CPP_OPTIONS\s\+=\)|\\1 -DSCPC|" makefile.include && '
+prebuildopts += 'echo "" >> makefile.include && '
+prebuildopts += 'echo "#SCPC METHOD" >> makefile.include && '
+#prebuildopts += 'echo "LIBEXT     = /apps/all" >> makefile.include && '
+prebuildopts += 'echo "DLMGROOT   = ${EBROOTDL_MG}" >> makefile.include && '
+prebuildopts += 'echo "PSPFFTROOT = ${EBROOTPSPFFT}" >> makefile.include && '
+prebuildopts += 'echo "INCS      +=-I\$(DLMGROOT)/lib" >> makefile.include && '
+prebuildopts += 'echo "INCS      +=-I\$(PSPFFTROOT)/include" >> makefile.include && '
+prebuildopts += 'echo "LLIBS     +=-Wl,--start-group \$(DLMGROOT)/lib/libdlmg.a -Wl,--end-group" >> makefile.include && '
+prebuildopts += 'echo "LLIBS     +=-Wl,--start-group \$(PSPFFTROOT)/lib/libpspfft.a -Wl,--end-group" >> makefile.include && '
+prebuildopts += 'echo "#SCPC METHOD" >> makefile.include && '
+
+# AMD/intel cpu
+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 '
+
+parallel = 1
+
+files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam'],
+    'dirs': []
+}
+
+modluafooter = 'add_property("state","license")'
+
+moduleclass = 'phys'