Before that we have to add the path to the ~/.bashrc  file 

#-------- castep-----------------------------
CASTEPBIN1=/home/alkhawarizmi/abinitio/CASTEP-24.1/bin/linux_x86_64_gfortran--serial
export PATH=$PATH:$CASTEPBIN1
CASTEPBIN2=/home/alkhawarizmi/abinitio/CASTEP-24.1/bin/linux_x86_64_gfortran--mpi
export PATH=$PATH:$CASTEPBIN2
#----------------------------------------------

$ source ~/.bashrc

 

Prerequisites

$ sudo apt-get update

$ sudo apt-get install build-essential git python-is-python3 gfortran
$ sudo apt-get install libopenblas-dev libfftw3-dev libopenmpi-dev python3-distutils

$ sudo apt-get install grace python3-pip

 

Installing 

$ tar -xvf CASTEP-24.1.tar.gz
$ cd CASTEP-24.1

 For serial calculation

$ make FFT=fftw3 MATHLIBS=openblas ARCH=linux_x86_64_gfortran  install

For parallel calculation

$ make FFT=fftw3 MATHLIBS=openblas ARCH=linux_x86_64_gfortran COMMS_ARCH=mpi install

 

Note

The Castep code is not a free code but for researchers who have academic email adress, they can get a free copy for free.