Lester Hedges
Lester Hedges
Interesting, thanks for the update. As I said, I've not installed on ppc64 myself. Perhaps @ptosco could comment, since he submitted the pull request for ppc64le support. It doesn't look...
Hi @djcole56, I was just wondering if there was any update on this? Did you manage to build Sire in the end?
Yes, no problem. CPUID is an optional dependency so there's no issue with disabling it. I'll fix the CMake logic this afternoon. Cheers. On Wed, 26 May 2021, 22:21 Mateusz...
I've just pushed a fix, which I've tested locally by checking if `CMAKE_HOST_SYSTEM_PROCESSOR` is equal to `x86_64`, rather than `ppc64le`. Note that you'll need to clear your CMake cache if...
Hmmm, interesting. I didn't add that compiler flag, but was under the impression that the Omnia package used the old ABI, whereas the new conda-forge package uses the new ABI....
Yes, we patch for the conda-forge build, so could do the same for ppc64le if needed.
A common location of `HETATM` records is `ACE/NME` caps in a chain. In this case, the records _must_ be located in the correct place within the chain, i.e. first or...
It's a bit of a mess to be honest, which is unsurprising given the abuse of the PDB format. Some example input files appear to be generated by chopping out...
Ah yes, I forgot about the function type for GROMACS dihedrals, that makes sense.
Thanks, all. As @ppxasjsm says, we can decide what to do (pruning old files, squashing, offloading input/output to some webhosting) once all of the text / notebooks are ready. It...