important_settings.tetralith

#!/bin/bash

# A central place to put all the important paths. You probably have to modify this to make
# things work.
#
# This is on Tetralith, and I have the following modules loaded:
module load buildenv-intel/2023a-eb
module load HDF5/1.12.2

# the header to put in python scripts.
PYTHONHEADER="#!/bin/env python"

# Which gnuplot terminal to use by default.
GNUPLOTTERMINAL="wxt" # other options are "aqua" and "x11"

# the fortran compiler
FORTRAN_COMPILER="mpiifort"
OPTIMIZATION_LEVEL="-O3 -xHost" # first time you try you might want to put this to -O0 to make things compile a little faster.
#OPTIMIZATION_LEVEL="-O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268"

# Extra options for the compiler to make it play nice
FCFLAGS="-fpp -fp-model precise"

# flag that specifies location of modules
MODULE_FLAG="-module"

# Precompiler flags. Selecting default gnuplot terminal, and makes the progressbars work.
PRECOMPILER_FLAGS="-DGP${GNUPLOTTERMINAL} -Dclusterprogressbar"

# you need BLAS and LAPACK
PATH_TO_BLASLAPACK_LIB="-L${MKLROOT}/lib/intel64"
PATH_TO_BLASLAPACK_INC="-I${MKLROOT}/include/intel64/lp64 -I${MKLROOT}/include"
BLASLAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64"

# I need the fftw library
PATH_TO_FFTW_LIB=""
PATH_TO_FFTW_INC="-I${MKL_ROOT}/include/fftw"
FFTW_LIBS=""

# Also need MPI
PATH_TO_MPI_LIB="" # "-L${I_MPI_ROOT}/intel64/lib"
PATH_TO_MPI_INC="" # "-I${I_MPI_ROOT}/intel64/include"
MPI_LIBS="" # "-lmpi -lmpifort"

# And a c-compiler
C_COMPILER="icc"

# And HDF5
PATH_TO_HDF5_LIB="-L${HDF5_DIR}/lib"
PATH_TO_HDF5_INC="-I${HDF5_DIR}/include"
HDF5_LIBS="-lhdf5 -lhdf5_fortran"

# Optionally CGAL and FHI-Aims. You probably do not want that.
USECGAL="no"
USEAIMS="no"