Hopefully helps people install their personal GPAW whenever and wherever they desire. Currently does not include Elpa help.

GPAW_install_helper.txt

# openmpi/3.1.4, GCC 8.3.0
# I strongly recommend Openmpi 4/GCC 9+, especially GCC 9 has some arcane optimizations it does.

GPAW_INSTALL_ROOT=
OPENBLAS_INSTALL_DIR=
LIBXC_INSTALL_DIR=
FFTW_INSTALL_DIR=
SCALAPACK_INSTALL_DIR=
ELPA_INSTALL_DIR=
LIBVDWXC_INSTALL_DIR=


# At the time of this install, OpenBLAS was v0.39dev. Pick a stable release if you're not adventurous.

git clone https://github.com/xianyi/OpenBLAS
cd OpenBLAS
# Changes to Makefile.rule
# DYNAMIC_ARCH=1
# COMMON_OPT+=-O3 # This one is optional. The perf gains are almost noise...
make TARGET=HASWELL # This gets changed as you prefer
make PREFIX=$OPENBLAS_INSTALL_DIR install



# 4.3.x, I think 5 breaks GPAW.

git clone https://gitlab.com/libxc/libxc/
git tag
git checkout v$your choice here
# Follow instructions on Gitlab repo to the dot, I add a prefix since I do personal installs.



wget http://www.fftw.org/fftw-3.3.8.tar.gz
# The -ffast-math is VERY important here. Affects perf by ~300%.

CFLAGS="-O3 -fomit-frame-pointer -mtune=intel -malign-double -fstrict-aliasing -fno-schedule-insns -ffast-math" ./configure --enable-mpi --enable-openmp --enable-sse2 --enable
-avx --enable-avx2 --enable-avx512 --enable-threads --enable-shared --prefix=$FFTW_INSTALL_DIR CC=gcc



# Update the targz if Scalapack has updated. It doesn't often update...
wget https://github.com/Reference-ScaLAPACK/scalapack/archive/v2.1.0.tar.gz
mkdir build
cd build
CC=mpicc FC=mpif90 cmake .. -L -DBUILD_SHARED_LIBS=ON -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=$SCALAPACK_INSTALL_DIR -DLAPACK_LIBRARIES="$OPENBLAS_INSTALL_DIR/lib/libopenblas.a" -DBLAS_LIBRARIES="$OPENBLAS_INSTALL_DIR/lib/libopenblas.a" -DUSE_OPTIMIZED_LAPACK_BLAS=ON

# If you're using GCC 10: add -DCMAKE_Fortran_FLAGS="-fallow-argument-mismatch" to the above.
#!! Try both OPTIMIZED_LAPACK_BLAS=ON and OFF. I have seen inconsistent behaviour... just make sure it's using the OpenBLAS.
make -j
make test
make install



git clone https://gitlab.com/libvdwxc
# the CFLAGS optimizations can be changed as you prefer/your chip instruction set.
MPI_LIBS="-L/$MPILIBDIR -lmpi" CC=mpicc FC=mpif90 CFLAGS="-mavx -mtune=intel -O3 -ftree-vectorize" FFTW3_INCLUDES="-I$FFTW_INSTALL_DIR/include" FFTW3_LIBS="-L$FFTW_INSTALL_DIR/lib -lfftw3 -lfftw3_mpi" ../configure --prefix=$LIBVDWXC_INSTALL_DIR



#!! ALL $BLAHBLAH needs to be replaced by their actual values in the siteconfig.py file.
In siteconfig.py:
# This is to force GPAW to use our installed OpenBLAS.
# I know we don't officially use BLAS/Lapack outside scipy anymore, but it always errors out for me...
include_dirs += ['$OPENBLAS_INSTALL_DIR/include/']
extra_link_args +=['$OPENBLAS_INSTALL_DIR/lib/libopenblas.a']

# Because.
compiler = 'mpicc'

fftw = True
if fftw:
    include_dirs += ['$FFTW_INSTALL_DIR/include']
    library_dirs += ['$FFTW_INSTALL_DIR/lib']
    extra_link_args += ['-Wl,-rpath=$FFTW_INSTALL_DIR/lib']
    libraries += ['fftw3', 'fftw3_mpi']

scalapack = True
if scalapack:
    libraries += ['scalapack']
    library_dirs += ['$SCALAPACK_INSTALL_DIR/lib']
    extra_link_args += ['-Wl,-rpath=$SCALAPACK_INSTALL_DIR/lib']


if 1:
    xc = '$LIBXC_INSTALL_DIR/'
    include_dirs += [xc + 'include']
    extra_link_args += [xc + 'lib64/libxc.a']
    if 'xc' in libraries:
        libraries.remove('xc')

if 1:
    libvdwxc = True
    path = '$LIBVDWXC_INSTALL_DIR/'
    extra_link_args += ['-Wl,-rpath=%s/lib' % path]
    library_dirs += ['%s/lib' % path]
    include_dirs += ['%s/include' % path]
    libraries += ['vdwxc']