dependency :

nlopt

mkdir build
cd build
cmake -DNLOPT_OCTAVE=Off -DNLOPT_MATLAB=Off -DNLOPT_GUILE=Off -DNLOPT_SWIG=Off ..
make

LAPACK BLAS already installed in mac as Accelerate framework

Centos

Modification of code

In regread.f, line 19
change PHASE to phase

nlopt

wget https://github.com/stevengj/nlopt/archive/v2.6.1.tar.gz
tar zxvf v2.6.1.tar.gz
cd nlopt-2.6.1/
cmake . && make && sudo make install
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/lib64

compile HeFESTo

Change Accelerate framework to intel mkl
Use Link Line Advisor

image.png

So we replace
LIB1 = -framework Accelerate
with
LIB1 = -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl
Test:

$./main
[In HeFESToRepository]$ ./main
           1           1           1           1
 PAR/inv310516                                                                             13
          15 Ca_1Al_2Si_2O_8
 Element found          20 Ca   40.077999114990234                1
 stoich =    1.0000000000000000
 Element found          13 Al   26.981538772583008                2
 stoich =    2.0000000000000000
 Element found          14 Si   28.085500717163086                3
 stoich =    2.0000000000000000
 Element found           8 O    15.999400138854980                4
 stoich =    8.0000000000000000
fn,wm=     13.00000   278.20728

Notes when writing run.sh that runs main

difference between the GNU(linux)/BSD(mac) version of sed and head/tail
GNU:

head -n 3 control > head
tail -n +10 control > tail
sed -i "1s/.*/$comp/" control

BSD:

head -3 control > head
tail +10 control > tail
sed -i '' "1s/.*/$comp/" control

compile Bulk

In BULK/BULKjj/srcjj:

make
cp main ../../