[[Category:Software]][[Category:ComputationalChemistry]] ==Installing CASTEP== For example, with version 20.11: # You must [http://www.castep.org/get_castep '''get the archive file that contains the installer''']; this file should be named CASTEP-20.11.tar.gz. # Upload the CASTEP-20.11.tar.gz file to your /home/$USER folder on the cluster you intend to use. # On the cluster, run the command: [name@server ~]$ eb CASTEP-20.11-iofbf-2020a.eb --sourcepath=$HOME --disable-enforce-checksums Once this command has completed, log out from the cluster and log back in. ==Using CASTEP== You should be able to load the module with: [name@server ~]$ module load castep On a compute node, the CASTEP executable can be used like an [[Running_jobs#MPI_job|MPI application]]: [name@server ~]$ srun castep.mpi seedname Where input files would be seedname.cell and seedname.param (i.e. "seedname" could be a different name). ==Reference== * [https://castep-docs.github.io/castep-docs/ CASTEP User Documentation]