heatherkellyucl

IN:06096818 Request for GPU version on Young

IN:06116973 With QUIP, python interface, python wrappers hybrid-md and quippy. Install info: The particularly interesting feature since v22 is on-the-fly training of ML potentials, similar to a feature VASP has...

IN:06152703 Request for v23 on Young.

We have the source for castep-23.1.1 (and 20.1, incidentally).

For people on Young in the `lgcastep` group, you can `module load castep-modules` now, type `module avail castep` again and there is currently `castep/23.1` and `castep/24.1` as kindly built by...

IN:06339247 for 23.1 on Kathleen.

Compilers for 23.1.1: ``` USE: The following compilers have been tested and confirmed to correctly compile CASTEP 23.1.1 * Intel Fortran 18.0.2+, 19.0.0, 19.0.2 * Intel oneAPI Fortran (classic) 2021.2.0-2021.3.0,...

This suggests that `compilers/intel/2018/update3` is the only Intel compiler on the tested list that we have installed... (ifort 18.0.3). For gnu we have `compilers/gnu/7.3.0`, `compilers/gnu/8.3.0`, `compilers/gnu/9.2.0` but 10.2.0 has not...

How do I monitor a job? How do I run an interactive job? How do I run a graphical program?

Should probably include how to do single-step logins with PuTTY as well as WinSCP, but needs to be tested. Might need to tell it to use `plink.exe` and `-nc` because...