easybuilders · sassy-crick · Oct 14, 2024
diff --git a/easybuild/easyconfigs/v/VASP/VASP-6.4.3-nvofbf-2024.9-hdf5.eb b/easybuild/easyconfigs/v/VASP/VASP-6.4.3-nvofbf-2024.9-hdf5.eb
@@ -0,0 +1,85 @@
+# Updated to version 6.4.3
+# This version is without Wannier-90 support. 
+# Consequently, of the all test suite the testjobs requiring either will fail.
+# All others passed on the L40s which were used.
+# Author: J. Sassmannshausen (Imperial College London, UK)
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.4.3'
+versionsuffix = '-hdf5'
+
+homepage = 'https://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."""
+
+toolchain = {'name': 'nvofbf', 'version': '2024.9'}
+toolchainopts = {'openmp': True}
+
+download_instructions = """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 = [
+    # This patch replaces -Mscalapack with -lscalapack and adds the NVROOT path via ${EBROOTNVHPC}
+    # It also sets the GPU version (hardcoded, needs to be changed!)
+    # This is a bit WIP, see below
+    '%(namelower)s-%(version)s_nv-flags.patch',
+    # adding hdf5 support
+    '%(namelower)s-%(version)s_hdf5.patch',
+]
+checksums = [
+    {'vasp.6.4.3.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'},
+    {'vasp-6.4.3_nv-flags.patch': '0b21ed2e7fbafa03859cc0edca7d4673c08fe64ab930adb62c57ba2cd36123cd'},
+    {'vasp-6.4.3_hdf5.patch': '9c5667eec45ea5ec6c37d7e7f5ce498f29c125d535feb78a2c38119ec3068122'},
+]
+
+dependencies = [
+    ('HDF5', '1.14.5', '-serial'),
+]
+
+prebuildopts = 'cp arch/makefile.include.nvhpc_omp_acc ./makefile.include && '
+
+# Makefile uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+local_targets = ['std', 'gam', 'ncl']
+
+buildopts = '%s ' % ' '.join(local_targets)
+buildopts += 'FFTW_ROOT="${EBROOTFFTW}" '
+buildopts += 'DEPS=1 '  # required for VASP parallel builds
+
+# 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?
+local_test_mpiprocs = 4
+
+pretestopts = 'export MPIRUN="mpirun -np %s -x OMP_NUM_THREADS=4 -x OMP_STACKSIZE=512m" && ' % local_test_mpiprocs
+pretestopts += 'export LD_LIBRARY_PATH="${EBROOTNVHPC}/Linux_x86_64/${EBVERSIONNVHPC}/compilers/extras/qd/lib:$LD_LIBRARY_PATH" '
+pretestopts += 'export VASP_TESTSUITE_EXE_STD="$MPIRUN %(builddir)s/vasp.%(version)s/bin/vasp_std" && '
+pretestopts += 'export VASP_TESTSUITE_EXE_NCL="$MPIRUN %(builddir)s/vasp.%(version)s/bin/vasp_ncl" && '
+pretestopts += 'export VASP_TESTSUITE_EXE_GAM="$MPIRUN %(builddir)s/vasp.%(version)s/bin/vasp_gam" && '
+
+# skip tests that are too long
+local_test_skip = 'HEG_333_LW '
+
+pretestopts += 'export VASP_TESTSUITE_SKIP_TESTS="%s" && ' % local_test_skip
+runtest = 'test'
+# Full test suite. Run this only when you got a day to spare or so!
+# runtest = 'test_all'
+
+files_to_copy = [(['bin/vasp_' + x for x in local_targets], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/vasp_' + x for x in local_targets],
+    'dirs': []
+}
+
+# This is needed as else libqdmod and libqd might not be found 
+modextrapaths = {'LD_LIBRARY_PATH': ':${EBROOTNVHPC}/Linux_x86_64/${EBVERSIONNVHPC}/compilers/extras/qd/lib'}
+
+moduleclass = 'phys'
diff --git a/easybuild/easyconfigs/v/VASP/VASP-6.4.3-nvofbf-2024.9.eb b/easybuild/easyconfigs/v/VASP/VASP-6.4.3-nvofbf-2024.9.eb
@@ -0,0 +1,89 @@
+# Updated to version 6.4.3
+# This version is without HDF5 support and Wannier-90. 
+# Consequently, of the all test suite the testjobs requiring either will fail.
+# All others passed on the L40s which were used.
+# Author: J. Sassmannshausen (Imperial College London, UK)
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.4.3'
+
+homepage = 'https://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."""
+
+toolchain = {'name': 'nvofbf', 'version': '2024.9'}
+toolchainopts = {'openmp': True}
+
+download_instructions = """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 = [
+    # This patch replaces -Mscalapack with -lscalapack and adds the NVROOT path via ${EBROOTNVHPC}
+    # It also sets the GPU version (hardcoded, needs to be changed!)
+    # This is a bit WIP, see below
+    '%(namelower)s-%(version)s_nv-flags.patch',
+]
+checksums = [
+    {'vasp.6.4.3.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'},
+    {'vasp-6.4.3_nv-flags.patch': '0b21ed2e7fbafa03859cc0edca7d4673c08fe64ab930adb62c57ba2cd36123cd'},
+]
+
+prebuildopts = 'cp arch/makefile.include.nvhpc_omp_acc ./makefile.include && '
+
+# Makefile uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+# We would need something to automatically get the CUDA version and cc set, i.e. to
+# have -gpu=cc89,cuda12.6 in the patch file automatically populated
+# prebuildopts += 'export CUDA=${EBVERSIONCUDA} ; export CUDACOMPILER='$CUDACOMPILER} &&'
+
+local_targets = ['std', 'gam', 'ncl']
+
+buildopts = '%s ' % ' '.join(local_targets)
+buildopts += 'FFTW_ROOT="${EBROOTFFTW}" '
+buildopts += 'DEPS=1 '  # required for VASP parallel builds
+
+# 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?
+local_test_mpiprocs = 4
+
+pretestopts = 'export MPIRUN="mpirun -np %s -x OMP_NUM_THREADS=4 -x OMP_STACKSIZE=512m" && ' % local_test_mpiprocs
+pretestopts += 'export LD_LIBRARY_PATH="${EBROOTNVHPC}/Linux_x86_64/${EBVERSIONNVHPC}/compilers/extras/qd/lib:$LD_LIBRARY_PATH" '
+pretestopts += 'export VASP_TESTSUITE_EXE_STD="$MPIRUN %(builddir)s/vasp.%(version)s/bin/vasp_std" && '
+pretestopts += 'export VASP_TESTSUITE_EXE_NCL="$MPIRUN %(builddir)s/vasp.%(version)s/bin/vasp_ncl" && '
+pretestopts += 'export VASP_TESTSUITE_EXE_GAM="$MPIRUN %(builddir)s/vasp.%(version)s/bin/vasp_gam" && '
+
+# skip tests that are too long
+local_test_skip = 'HEG_333_LW '
+
+# these tests are failing when using 4 L40S GPUs as the funtionality is not installed (HDF5, Wannier90, LibXC)
+# when running *all* tests which takes over 1 day
+# bulk_BN_PBExSCANc_Libxc bulk_BN_PBE_Libxc bulk_BN_SCAN_Libxc Co_2E4W_T Co_CRPAR_proj Co_CRPA_proj Co_CRPA_proj_RPR 
+# Co_CRPA_weighted Co_CRPA_weighted_RPR FeAl_CRPAR_T mlwf_lif_scdm mlwf_lif_scdm_optics mlwf_mos2_soc_locproj 
+# mlwf_mos2_soc_wannier90 mlwf_mos2_wannier90 mlwf_si_scdm NiO_2E4W SrVO3_CRPA_band_removal 
+# SrVO3_CRPA_band_removal_RPR SrVO3_CRPA_proj SrVO3_CRPA_proj_RPR SrVO3_CRPA_weighted SrVO3_CRPA_weighted_RPR 
+# SrVO3_NLRPA SrVO3_NLRPA_RPR
+
+pretestopts += 'export VASP_TESTSUITE_SKIP_TESTS="%s" && ' % local_test_skip
+runtest = 'test'
+# Full test suite which takes over 1 day on L40s
+# runtest = 'test_all'
+
+files_to_copy = [(['bin/vasp_' + x for x in local_targets], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/vasp_' + x for x in local_targets],
+    'dirs': []
+}
+
+# This is needed as else libqdmod and libqd might not be found 
+# This can be removed if and when NVHPC has been updated to include this path
+modextrapaths = {'LD_LIBRARY_PATH': ':${EBROOTNVHPC}/Linux_x86_64/${EBVERSIONNVHPC}/compilers/extras/qd/lib'}
+
+moduleclass = 'phys'
diff --git a/easybuild/easyconfigs/v/VASP/vasp-6.4.3_hdf5.patch b/easybuild/easyconfigs/v/VASP/vasp-6.4.3_hdf5.patch
@@ -0,0 +1,22 @@
+Replaces hardcoded paths with EasyBuild variables, enables HDF5
+Patch based on previous versions. 
+Author: J. Sassmannshausen (Imperial College London, UK)
+diff --git a/vasp.6.4.3.orig/arch/makefile.include.nvhpc_omp_acc b/vasp.6.4.3/arch/makefile.include.nvhpc_omp_acc
+index 8e98b4e..3014a1c 100644
+--- a/vasp.6.4.3.orig/arch/makefile.include.nvhpc_omp_acc
++++ b/vasp.6.4.3/arch/makefile.include.nvhpc_omp_acc
+@@ -100,10 +100,10 @@ INCS       += -I$(FFTW_ROOT)/include
+ #LLIBS      += -cudalib=cusolvermp,cublasmp -lnvhpcwrapcal
+
+ # HDF5-support (optional but strongly recommended)
+-#CPP_OPTIONS+= -DVASP_HDF5
+-#HDF5_ROOT  ?= /path/to/your/hdf5/installation
+-#LLIBS      += -L$(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
diff --git a/easybuild/easyconfigs/v/VASP/vasp-6.4.3_nv-flags.patch b/easybuild/easyconfigs/v/VASP/vasp-6.4.3_nv-flags.patch
@@ -0,0 +1,46 @@
+Replaces hardcoded paths and options with EasyBuild variables.
+Patch based on previous versions. 
+Author: J. Sassmannshausen (Imperial College London, UK)
+diff --git a/vasp.6.4.3.orig/arch/makefile.include.nvhpc_omp_acc b/vasp.6.4.3/arch/makefile.include.nvhpc_omp_acc
+index 8e98b4e..7ad4569 100644
+--- a/vasp.6.4.3.orig/arch/makefile.include.nvhpc_omp_acc
++++ b/vasp.6.4.3/arch/makefile.include.nvhpc_omp_acc
+@@ -17,9 +17,9 @@ CPP         = nvfortran -Mpreprocess -Mfree -Mextend -E $(CPP_OPTIONS) $*$(FUFFI
+
+ # N.B.: you might need to change the cuda-version here
+ #       to one that comes with your NVIDIA-HPC SDK
+-CC          = mpicc  -acc -gpu=cc60,cc70,cc80,cuda11.8 -mp
+-FC          = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.8 -mp
+-FCL         = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.8 -mp -c++libs
++CC          = mpicc  -acc -gpu=cc89,cuda12.6 -mp
++FC          = mpif90 -acc -gpu=cc89,cuda12.6 -mp
++FCL         = mpif90 -acc -gpu=cc89,cuda12.6 -mp -c++libs
+
+ FREE        = -Mfree
+
+@@ -62,12 +62,12 @@ FFLAGS     += $(VASP_TARGET_CPU)
+
+ # Specify your NV HPC-SDK installation (mandatory)
+ #... first try to set it automatically
+-NVROOT      =$(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
+@@ -85,7 +85,7 @@ BLAS        = -lblas
+ LAPACK      = -llapack
+
+ # scaLAPACK (mandatory)
+-SCALAPACK   = -Mscalapack
++SCALAPACK   = -lscalapack
+
+ LLIBS      += $(SCALAPACK) $(LAPACK) $(BLAS)
+