Alias script added and tutorials updated to remove need to prepend castep-serial and castep-mpi #9
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i.e. tutorials on VM now rely on the vm_aliases.sh being sourced first
When sourcing the file, we should look for serial_executables.conf in the same directory as the script is in.
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I added a script to create aliases for all the serial-built castep tools - it just prepends
castep-serialto each, allowing them to be invoked directly in the VM. The list of executables it aliases can be found in the docs/workshop/serial_executables.conf` file. Feel free to remove ones that don't make sense - I just added ~all that i found in the serial bin directory of the apptainer.For the mpi tools, i simply
alias mpirun="castep-mpi mpirun"so that anything following the mpirun command runs in thecastep-mpiapptainer. i.e. we can dompirun -np 16 castep.mpi seednamerather than needing to prependcastep-mpito it first. Similarly for e.g. optados.mpiI've added a note to workhop tutorial 0 explaining how to source this script (once we're happy I'll upload to the /course_materials folder on the VMs) and then removed
castep-serialandcastep-mpifrom the tutorial files.It would be great if someone could review and test it before we merge.