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update neighbor list requests and compute style lookups in machine learning packages

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This commit is contained in:
Axel Kohlmeyer
2022-03-09 06:49:07 -05:00
parent 3bb7a247ac
commit e8547af049
11 changed files with 44 additions and 103 deletions
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28
src/ML-IAP/compute_mliap.cpp
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@ -16,7 +16,7 @@
Contributing author: Aidan Thompson (SNL)
------------------------------------------------------------------------- */
#include <cstring>
#include "compute_mliap.h"
#include "mliap_data.h"
#include "mliap_model_linear.h"
@ -26,17 +26,17 @@
#include "mliap_model_python.h"
#endif
#include "compute_mliap.h"
#include "atom.h"
#include "update.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "modify.h"
#include "neighbor.h"
#include "neigh_request.h"
#include "force.h"
#include "pair.h"
#include "comm.h"
#include "memory.h"
#include "error.h"
#include "update.h"
#include <cstring>
using namespace LAMMPS_NS;
@ -151,17 +151,9 @@ void ComputeMLIAP::init()
// need an occasional full neighbor list
int irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->pair = 0;
neighbor->requests[irequest]->compute = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->occasional = 1;
neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style,"mliap") == 0) count++;
if (count > 1 && comm->me == 0)
if (modify->get_compute_by_style("mliap").size() > 1 && comm->me == 0)
error->warning(FLERR,"More than one compute mliap");
// initialize model and descriptor