{phys}[NVHPC/25.1] FFTW v3.3.10, HDF5 v1.14.5, Wannier90 v3.1.0, VASP v6.5.0

easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-NVHPC-25.1.eb

@@ -0,0 +1,20 @@
+name = 'FFTW'
+version = '3.3.10'
+
+homepage = 'https://www.fftw.org'
+description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
+in one or more dimensions, of arbitrary input size, and of both real and complex data."""
+
+toolchain = {'name': 'NVHPC', 'version': '25.1'}
+toolchainopts = {'pic': True}
+
+source_urls = [homepage]
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467']
+
+# Does not work with nvc
+with_quad_prec = False
+
+runtest = 'check'
+
+moduleclass = 'numlib'

easybuild/easyconfigs/h/HDF5/HDF5-1.14.5-NVHPC-25.1.eb

@@ -0,0 +1,27 @@
+name = 'HDF5'
+# Note: Odd minor releases are only RCs and should not be used.
+version = '1.14.5'
+
+homepage = 'https://portal.hdfgroup.org/display/support'
+description = """HDF5 is a data model, library, and file format for storing and managing data.
+ It supports an unlimited variety of datatypes, and is designed for flexible
+ and efficient I/O and for high volume and complex data."""
+
+toolchain = {'name': 'NVHPC', 'version': '25.1'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = ['https://github.com/HDFGroup/hdf5/archive']
+sources = ['hdf5_%(version)s.tar.gz']
+checksums = ['c83996dc79080a34e7b5244a1d5ea076abfd642ec12d7c25388e2fdd81d26350']
+
+dependencies = [
+    ('zlib', '1.3.1'),
+    ('Szip', '2.1.1'),
+]
+
+postinstallcmds = [
+    'sed -i -r "s, -I[^[:space:]]+H5FDsubfiling , -I%(installdir)s/include ,g" %(installdir)s/bin/h5c++',
+    'sed -i -r "s, -I[^[:space:]]+H5FDsubfiling , -I%(installdir)s/include ,g" %(installdir)s/bin/h5pcc',
+]
+
+moduleclass = 'data'

easybuild/easyconfigs/v/VASP/VASP-6.5.0-NVHPC-25.1.eb

@@ -0,0 +1,97 @@
+# This build enables both HDF5 and Wannier-90, both are optional but recommended
+# Furthermore, it sets the vdw_kernel as an external file (courtesy of Mikael Öhman)
+# Author: J. Saßmannshausen (Imperial College London/UK)
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.5.0'
+
+homepage = 'http://www.vasp.at'
+description = """The Vienna Ab initio Simulation Package (VASP) is a
+computer program for atomic scale materials modelling, e.g. electronic
+structure calculations and quantum-mechanical molecular dynamics,
+from first principles.
+
+This build includes HDF5 and the Wannier-90 functions."""
+
+toolchain = {'name': 'NVHPC', 'version': '25.1'}
+
+download_instructions = """VASP is proprietary software, see http://www.vasp.at/index.php/faqs
+on how to obtain a license for the software."""
+sources = [
+    '%(namelower)s.%(version)s.tar',
+    'vdw_kernel.bindat.%(version)s.zip',
+]
+patches = [
+    'VASP-6.5.0_enable_hdf5_wannier90_nvhpc.patch',
+    'VASP-6.5.0_external_vdwkernel.patch',
+]
+checksums = [
+    {'vasp.6.5.0.tar':
+     '87f5a5416633af20fa8ea63f3348db477d8fc378feab4f839a617fc0663875f9'},
+    {'vdw_kernel.bindat.6.5.0.zip':
+     'b2b4bf577e6d4ca1aa6d463cf9325afb834a88099177fb585fe90b0b677f8484'},
+    {'VASP-6.5.0_enable_hdf5_wannier90_nvhpc.patch':
+     '85b0fc899e7896aa5ce1cebcb584b0958892a94a53aa08661f6f203f3bfadb89'},
+    {'VASP-6.5.0_external_vdwkernel.patch':
+     '1533ab6e045e4028f9e7d0de6b026654b9079569be81353bb460991657e48f0c'},
+]
+
+dependencies = [
+    ('FFTW', '3.3.10'),
+    ('HDF5', '1.14.5'),
+    ('Wannier90', '3.1.0'),
+]
+
+prebuildopts = "cp arch/makefile.include.nvhpc_acc makefile.include && "
+prebuildopts += "sed -i 's/-gpu=[0-9cuda,.]*/-gpu=%(cuda_cc_nvhpc)s,cuda%(cudaver)s/g' makefile.include && "
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+buildopts = 'all '  # building std gam and ncl
+buildopts += 'DEPS=1 '  # required for VASP parallel builds
+
+# Testing, can take a long time!
+# Recommended to set ulimit -s to unlimited, as else segfaults will occure
+# during some of the tests.
+# https://www.vasp.at/wiki/index.php/Validation_tests
+
+# Offloading to GPUs with NCCL requires 1 GPU per MPI-rank
+_vasp_test_mpirun = "mpirun -np 1"
+
+# skip tests that are too long
+_vasp_test_skip = 'HEG_333_LW '
+
+_vasp_test_env = [
+    "export OMP_NUM_THREADS=1",
+    "export OMP_STACKSIZE=512m",
+    "ulimit -s unlimited",
+    f"export VASP_TESTSUITE_EXE_STD='{_vasp_test_mpirun} %(builddir)s/vasp.%(version)s/bin/vasp_std'",
+    f"export VASP_TESTSUITE_EXE_NCL='{_vasp_test_mpirun} %(builddir)s/vasp.%(version)s/bin/vasp_ncl'",
+    f"export VASP_TESTSUITE_EXE_GAM='{_vasp_test_mpirun} %(builddir)s/vasp.%(version)s/bin/vasp_gam'",
+    f"export VASP_TESTSUITE_SKIP_TESTS='{_vasp_test_skip}'",
+    "",
+]
+
+pretestopts = " && ".join(_vasp_test_env)
+runtest = 'test'
+
+files_to_copy = [
+    (['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin'),
+    (['../vdw_kernel.bindat'], '.'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
+    'dirs': [],
+}
+
+# This environment variable works together with the vasp-6.4.3_vdw_kernel_file-HDF5-Wannier.patch
+# so that it can be used without having to copy this file around.
+modextravars = {
+    'VDW_KERNEL': '%(installdir)s/vdw_kernel.bindat',
+}
+
+moduleclass = 'phys'

easybuild/easyconfigs/v/VASP/VASP-6.5.0-foss-2024a.eb

@@ -53,14 +53,11 @@ buildopts = 'all '  # building std gam and ncl
 buildopts += 'DEPS=1 '  # required for VASP parallel builds
 
 # Testing, can take a long time!
-# This section has been taken from VASP-6.3.2-nvofbf-2022.07.eb
-# The important bit seems to be to set ulimit -s to unlimited, as else segfaults
-# will occure during some of the tests.
+# Recommended to set ulimit -s to unlimited, as else segfaults will occure
+# during some of the tests.
 # https://www.vasp.at/wiki/index.php/Validation_tests
 
-# it is recommended to run the testsuite with 4 MPI processes,
-# but it's also recommended to use only 1 MPI process per GPU,
-# so running the test on GPUs requires 4 GPUs?
+# Recommended to run the testsuite with 4 MPI processes
 _vasp_test_mpirun = "mpirun -np 4"
 
 # skip tests that are too long

easybuild/easyconfigs/v/VASP/VASP-6.5.0-intel-2024a.eb

@@ -54,14 +54,11 @@ buildopts = 'all '  # building std gam and ncl
 buildopts += 'DEPS=1 '  # required for VASP parallel builds
 
 # Testing, can take a long time!
-# This section has been taken from VASP-6.3.2-nvofbf-2022.07.eb
-# The important bit seems to be to set ulimit -s to unlimited, as else segfaults
-# will occure during some of the tests.
+# Recommended to set ulimit -s to unlimited, as else segfaults will occure
+# during some of the tests.
 # https://www.vasp.at/wiki/index.php/Validation_tests
 
-# it is recommended to run the testsuite with 4 MPI processes,
-# but it's also recommended to use only 1 MPI process per GPU,
-# so running the test on GPUs requires 4 GPUs?
+# Recommended to run the testsuite with 4 MPI processes
 _vasp_test_mpirun = "mpirun -np 4"
 
 # skip tests that are too long

easybuild/easyconfigs/v/VASP/VASP-6.5.0_enable_hdf5_wannier90_nvhpc.patch

@@ -0,0 +1,65 @@
+Use build environment from EasyBuild on NVHPC configuration
+Enable HDF5, Wannier90 and cusolvermp
+Author: J. Saßmannshausen (Imperial College London)
+Author: Alex Domingo (Vrije Universiteit Brussel)
+--- arch/makefile.include.nvhpc_acc.orig	2025-05-19 10:49:25.982420513 +0200
++++ arch/makefile.include.nvhpc_acc	2025-05-19 10:52:18.069811778 +0200
+@@ -59,16 +59,16 @@
+
+ # Specify your NV HPC-SDK installation (mandatory)
+ #... first try to set it automatically
+-NVROOT      =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
++# NVROOT      =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
+
+ # If the above fails, then NVROOT needs to be set manually
+-#NVHPC      ?= /opt/nvidia/hpc_sdk
+-#NVVERSION   = 21.11
+-#NVROOT      = $(NVHPC)/Linux_x86_64/$(NVVERSION)
++NVHPC      ?= $(EBROOTNVHPC)
++NVVERSION   = $(EBVERSIONNVHPC)
++NVROOT      = $(NVHPC)/Linux_x86_64/$(NVVERSION)
+
+ ## Improves performance when using NV HPC-SDK >=21.11 and CUDA >11.2
+-#OFLAG_IN   = -fast -Mwarperf
+-#SOURCE_IN  := nonlr.o
++OFLAG_IN   = -fast -Mwarperf
++SOURCE_IN  := nonlr.o
+
+ # Software emulation of quadruple precsion (mandatory)
+ QD         ?= $(NVROOT)/compilers/extras/qd
+@@ -87,25 +87,25 @@
+ LLIBS      += $(SCALAPACK) $(LAPACK) $(BLAS)
+
+ # FFTW (mandatory)
+-FFTW_ROOT  ?= /path/to/your/fftw/installation
++FFTW_ROOT  ?= $(EBROOTFFTW)
+ LLIBS      += -L$(FFTW_ROOT)/lib -lfftw3
+ INCS       += -I$(FFTW_ROOT)/include
+
+ # Use cusolvermp (optional)
+ # supported as of NVHPC-SDK 24.1 (and needs CUDA-11.8)
+-#CPP_OPTIONS+= -DCUSOLVERMP -DCUBLASMP
+-#LLIBS      += -cudalib=cusolvermp,cublasmp -lnvhpcwrapcal
++CPP_OPTIONS+= -DCUSOLVERMP -DCUBLASMP
++LLIBS      += -cudalib=cusolvermp,cublasmp -lnvhpcwrapcal
+
+ # HDF5-support (optional but strongly recommended, and mandatory for some features)
+-#CPP_OPTIONS+= -DVASP_HDF5
+-#HDF5_ROOT  ?= /path/to/your/hdf5/installation
+-#LLIBS      += -L$(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
+
+ # For machine learning library vaspml (experimental)
+ #CPP_OPTIONS += -Dlibvaspml

easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-NVHPC-25.1.eb

@@ -0,0 +1,35 @@
+easyblock = 'MakeCp'
+
+name = 'Wannier90'
+version = '3.1.0'
+
+homepage = 'http://www.wannier.org'
+description = """A tool for obtaining maximally-localised Wannier functions"""
+
+toolchain = {'name': 'NVHPC', 'version': '25.1'}
+toolchainopts = {'usempi': True}
+
+github_account = 'wannier-developers'
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}]
+patches = ['Wannier90_3x_ignore_makeinc.patch',
+           'Wannier90_3.1.0_fix_mpi_include.patch']
+checksums = [
+    '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254',  # wannier90-3.1.0.tar.gz
+    '561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e',  # Wannier90_3x_ignore_makeinc.patch
+    'dd7217d8bf12ac4161fd0b6504f7c085ebcc69b23ab2ac4abcf9251f34b8bc30',  # Wannier90_3.1.0_fix_mpi_include.patch
+]
+
+buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS" LDOPTS="$FFLAGS" '
+buildopts += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" '
+buildopts += 'COMMS=mpi'
+
+local_executables = ['wannier90.x', 'postw90.x', 'w90chk2chk.x', 'w90spn2spn.x']
+files_to_copy = [(local_executables, 'bin'), (['libwannier.a'], 'lib')]
+
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in local_executables] + ['lib/libwannier.a'],
+    'dirs': []
+}
+
+moduleclass = 'chem'