use PYIRON_CORES and PYIRON_THREADS

[jan-janssen]

By using ${PYIRON_CORES:=$1} we fall back to $1 in case $PYIRON_CORES is not defined. With this change the conversion is backwards compatible.

Other changes:

• VASP, LAMMPS and Sphinx version number is update
• The templates folder is removed as it is now recommended to use wrap_executable() and wrap_python_function().

[pmrv]

Is this intending to get the conda version of lammps from the pyiron/... module? Then I would like to make that more explicity by

Suggested change

	mpiexec -n ${PYIRON_CORES:=$1} --oversubscribe lmp_mpi -in control.inp;
	module purge
	module pyiron
	mpiexec -n ${PYIRON_CORES:=$1} --oversubscribe lmp_mpi -in control.inp;

and renaming the script to include conda or so "conda", since in the current way it's not actually guaranteed that we end up with lammps 2024 Feb07.

[jan-janssen]

I guess we have some confusion here - these are the general pyiron resources people download when they install pyiron from conda, so yes it is using LAMMPS from conda and by default there is no module system available.

[pmrv]

I still use this. Making 6 the default makes sense, but it's ok to keep the old version for a while.

[jan-janssen]

It is primarily a template as inspiration for users - these are not the resources we use one the cluster.

[pmrv]

Ah, right, sorry, I had confused with our internal. :(