heatherkellyucl
heatherkellyucl
[IN:04819158], RCE-934. Requested for Orca 5 binaries. (Could then also install those). Thought this should be fast but OpenMPI 4.1.x needs a newer libpsm2 than we have in the image...
EPSRC work. Current stable version is 29 Sep 2021 update 2. https://github.com/lammps/lammps/releases https://docs.lammps.org/stable/
IN:05828701 https://github.com/snurr-group/pacmof#installation Has no release versions, would need to be tagged by github commit :( Uses `np.str`, first deprecated in NumPy 1.20 so needs a numpy where this still exists....
IN:05606716 Our ffmpeg module does not include ffplay, probably because of some missing necessary libraries it detected during build time. Investigate whether we can install it or some other player...
IN:05609617 CPU version at present, but we should probably add a GPU version if we can too. I tried updating our existing buildscript to these modules but the test suite...
IN:05282509 For Young GPU pilot users. Contains fork of AlphaFold2 without the local databases. 1.3.0 is current release. https://github.com/YoshitakaMo/localcolabfold License: MIT Requires: CUDA 11.1 or later, GNU compiler 4.9 or...
IN:05584147 Large code refactoring to BEAST2 in 2.7 and moving around of packages mean that input files created for/with the current version will not work on older versions. (Eg `beast.base`...
Follow-on from #468 Do the Intel-optimised builds, inc GPU.
IN:05327091 Needs to obtain an additional license for the Molecular Flow Module, once this is in place Martyn will send us a link for the COMSOL 6.0 installer. (The installer...
EPSRC work. Current version is 2.14. (Unless we are meant to be looking at the 3.0 alpha?) https://www.ks.uiuc.edu/Research/namd/2.14/ug/ https://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD They have a few prebuilt CUDA binaries.