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vscentrum / vsc-software-stack

Central repository of easyconfigs used in the software installations on VSC clusters.
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MBX #377

Closed laraPPr closed 3 months ago

laraPPr commented 3 months ago
laraPPr commented 3 months ago

They let us know that they will need it in the coming weeks for a review of a paper. If later it is no longer relevant for them

boegel commented 3 months ago

@pavelToman I spent some time on this last Friday, and have a draft easyconfig for it, see wip branch

It needs a bit more love, and this is only the non-LAMMPS part. For MBX via LAMMPS, will probably need to provide a separate installation of LAMMPS, since some code has to be copied from MBX into LAMMPS.

I'll ask the researchers whether they actually need the LAMMPS integration before we look into that though...

boegel commented 3 months ago

Sanity check command needs a bit of work, there's no --help, but just running it without options is the equivalent and has exit code 0:

$ optimize --help
** ERROR ** C++ Exception in function ReadNrg, in line 52 of file io_tools/read_nrg.cpp. Could not open NRG file --help for reading.
Segmentation fault (core dumped)
$ optimize
Usage: optimize <config.nrg> [<mbx.json>] [<max iterations>] [<tolerance>] [<configs.xyz>] [<step>]
$ echo $?
0
boegel commented 3 months ago

For now being able to just install MBX standalone is enough, there's no need (yet) to also look into LAMMPS+MBX.

pavelToman commented 3 months ago

PR

boegel commented 3 months ago

PR merged, ready for cleanup