Guillaume Fraux
Guillaume Fraux
@athomps and @sjplimp, when do you think you'll have some time to look into this?
> This weekend I have spent considerable time trying to compile LAMMPS with the ML-METATENSOR package and have failed to do so. First of all, I need to apologize for...
Adding a TODO list for myself regarding points above (and below) - [ ] Require torch > 2.3 and remove the mkl patch - [ ] Add remaining build workaround...
> C++11 is the minimum C++ standard required by LAMMPS (we switched from C++98 in early 2020) and turned on by default. Packages may raise the required standard, but currently...
> The biggest problem now is that libmetatensor.so and libmetatenso_torch.so are built as shared libraries. They should be build as static libraries for LAMMPS. This is (mostly) the intended behavior....
Two small points, and then I'll wait to see what other LAMMPS developers have to say about this! > This applies to the "make install" when building with CMake, but...
I looked a bit deeper into how to transform the code into a plugin, and there is one point where I'm unclear on what to do. The documentation mentions that...
> We are certainly open to changing our minds. But it may take a loooong time. What are your requirements here? My understanding was that the main blocker was our...
Ok, so we need to show actual uses of this code to solve scientific problems in ways that where not possible before. Before the next submission, I'll make sure to...
Should this be closed?