ICODE-ADC/lammps
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Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy and a simple example is provided

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This commit is contained in:
Matt Bettencourt
2022-11-14 17:49:00 +01:00
parent 07fe2fa29d
commit d47acfc0c4
14 changed files with 742 additions and 38 deletions
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6
src/lammps.cpp
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@ -442,7 +442,11 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
iarg += 3;
while (iarg < narg && arg[iarg][0] != '-') iarg++;
} else error->universe_all(FLERR,"Invalid command-line argument");
} else {
std::string errmsg("Invalid command-line argument");
errmsg += arg[iarg];
error->universe_all(FLERR,errmsg.c_str());
}
}
// if no partition command-line switch, universe is one world with all procs