Advanced Installation Options
This guide helps you install ABACUS with advanced features. Please make sure to read the easy-installation guide before.
Build with Libxc
ABACUS use exchange-correlation functionals by default. However, for some functionals (such as HSE hybrid functional), Libxc is required.
Dependency: Libxc>=5.1.7 .
If Libxc is not installed in standard path (i.e. installed with a custom prefix path), you can set LIBXC_DIR to the corresponding directory.
cmake -B build -DLIBXC_DIR=~/libxc
Build with DeePKS
If DeePKS feature is requied for DeePKS-kit, the following prerequisites and steps are needed:
Extra prerequisites
cmake -B build -DENABLE_DEEPKS=1 -DTorch_DIR=~/libtorch/share/cmake/Torch/ -Dlibnpy_INCLUDE_DIR=~/libnpy/include
Build Unit Tests
To build tests for ABACUS, define BUILD_TESTING flag. You can also specify path to local installation of Googletest by setting GTEST_DIR flags. If not found in local, the configuration process will try to download it automatically.
cmake -B build -DBUILD_TESTING=1
Build ABACUS with make
Note: We suggest using CMake to configure and compile.
To compile the ABACUS program using legacy make, users only need to edit the file Makefile.vars under source directory:
cd source/
vi Makefile.vars
Specify the location of the compiler and libraries present in your own machine:
# This is the Makefile of ABACUS API
#======================================================================
# Users set
#======================================================================
CC = mpiicpc
# mpiicpc: compile intel parallel version
# icpc: compile intel serial version
# make: ELPA_DIR, ELPA_INCLUDE_DIR, CEREAL_DIR must also be set.
# make pw: nothing need to be set except LIBXC_DIR
#
# mpicxx: compile gnu parallel version
# g++: compile gnu serial version
# make: FFTW_DIR, OPENBLAS_LIB_DIR, SCALAPACK_LIB_DIR, ELPA_DIR, ELPA_INCLUDE_DIR, CEREAL_DIR must also be set.
# make pw: FFTW_DIR, OPENBLAS_LIB_DIR must be set.
#======================================================================
#------- FOR INTEL COMPILER ------------
ELPA_DIR = /public/soft/elpa_21.05.002
ELPA_INCLUDE_DIR = ${ELPA_DIR}/include/elpa-2021.05.002
# directory of elpa, which contains include and lib/libelpa.a
CEREAL_DIR = /public/soft/cereal
# directory of cereal, which contains a include directory in it.
#------- FOR GNU COMPILER ---------------
# FFTW_DIR = /public/soft/fftw_3.3.8
# # directory of fftw package, which contains lib/libfftw3.a. Only used when CC = mpicxx/g++
# OPENBLAS_LIB_DIR = /public/soft/openblas/lib
# # directory of libopenblas.a, only used when CC = mpicxx/g++
# SCALAPACK_LIB_DIR = /public/soft/openblas/lib
# # directory of libscalapack.a, only used when CC = mpicxx/g++
# ELPA_DIR = /public/soft/elpa_21.05.002
# ELPA_INCLUDE_DIR = ${ELPA_DIR}/include/elpa-2021.05.002
# # directory of elpa, which contains include and lib/libelpa.a
# CEREAL_DIR = /public/soft/cereal
# # directory of cereal, which contains a include directory in it.
#------ OPTIONAL LIBS -----------
# LIBTORCH_DIR = /usr/local
# LIBNPY_DIR = /usr/local
# add them to use DEEPKS
# LIBXC_DIR = /public/soft/libxc
# directory of libxc(>5.1.7), which contains include and lib/libxc.a
# add LIBXC_DIR to use libxc to compile ABACUS
#======================================================================
For example, below is a case where the Intel C++ compiler, Intel MPI and CEREAL are used, along with Intel MKL library. The file Makefile.vars can be set as follows:
CC = mpiicpc #(or CC = icpc)
ELPA_DIR = /public/soft/elpa_21.05.002
ELPA_INCLUDE_DIR = ${ELPA_DIR}/include/elpa-2021.05.002
CEREAL_DIR = /public/soft/cereal
When CC=mpiicpc, a parallel version will be compiled. When CC=icpc, a serial version will be compiled.
Another example is where the Gnu C++ compiler, MPICH, OPENBLAS, ScaLAPACK, ELPA and CEREAL are used:
CC = mpicxx/g++
FFTW_DIR = /public/soft/fftw_3.3.8
OPENBLAS_LIB_DIR = /public/soft/openblas/lib
SCALAPACK_LIB_DIR = /public/soft/openblas/lib
ELPA_DIR = /public/soft/elpa_21.05.002
ELPA_INCLUDE_DIR = ${ELPA_DIR}/include/elpa-2021.05.002
CEREAL_DIR = /public/soft/cereal
When CC=mpicxx, a parallel version will be compiled. When CC=g++, a serial version will be compiled.
Except modifying Makefile.vars, you can also directly use
make CC=mpiicpc ELPA_DIR=/public/soft/elpa_21.05.002 \
ELPA_INCLUDE_DIR=${ELPA_DIR}/include/elpa-2021.05.002 \
CEREAL_DIR=/public/soft/cereal
ABACUS now support full version and pw version. Use make or make abacus to compile full version which supports LCAO calculations. Use make pw to compile pw version which only supports pw calculations. For pw version, make pw CC=mpiicpc, you do not need to provide any libs. For make pw CC=mpicxx, you need provide FFTW_DIR and OPENBLAS_LIB_DIR.
Besides, libxc and deepks are optional libs to compile abacus. They will be used when LIBXC_DIR is defined like
LIBXC_DIR = /public/soft/libxc
or LIBTORCH_DIR and LIBNPY_DIR like
LIBTORCH_DIR = /usr/local
LIBNPY_DIR = /usr/local
After modifying the Makefile.vars file, execute make or make -j12 or make -jto build the program.
After the compilation finishes without error messages (except perhaps for some warnings), an executable program ABACUS.mpi will be created in directory bin/.
Add Libxc Support
The program compiled using the above instructions do not link with LIBXC and use exchange-correlation functionals as written in the ABACUS program. However, for some functionals (such as HSE hybrid functional), LIBXC is required.
To compile ABACUS with LIBXC, you need to define LIBXC_DIR in the file Makefile.vars or use
make LIBXC_DIR=/pulic/soft/libxc
directly.
Add DeePKS Support
To compile ABACUS with DEEPKS, you need to define LIBTORCH_DIR and LIBNPY_DIR in the file Makefile.vars or use
make LIBTORCH_DIR=/opt/libtorch/ LIBNPY_DIR=/opt/libnpy/
directly.