Installation
Prerequisite
Prerequisite
python3 (an easy installation guide can be found at https://software.intel.com/content/www/us/en/develop/articles/how-to-install-the-python-version-of-intel-daal-in-linux.html)
numpy
scipy
pandas
geometric
pyberny
ifort
mkl libraries
cython
pyscf (can be easily installed using pip)
make
Installation steps
Installation steps
git clone https://github.com/achintya007/bagh.git
set f90comp in the Makefile to the fortran compiler being used
set MKLROOT according to the path of mkl libraries in the system being used
set linking_opt also according to your system
./make
That's it !
Congratulations you are ready to run bagh
Congratulations you are ready to run bagh