ICODE-ADC/lammps
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Refactor PYTHON package and wrapper classes

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This commit is contained in:
Richard Berger
2017-04-11 21:22:30 -04:00
parent 9a027a01da
commit 2d8bce78a6
11 changed files with 280 additions and 58 deletions
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8
src/lammps.cpp
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@ -45,6 +45,7 @@
#include "accelerator_kokkos.h"
#include "accelerator_omp.h"
#include "timer.h"
#include "python.h"
#include "memory.h"
#include "version.h"
#include "error.h"
@ -67,6 +68,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
error = new Error(this);
universe = new Universe(this,communicator);
output = NULL;
python = NULL;
screen = NULL;
logfile = NULL;
@ -585,6 +587,7 @@ LAMMPS::~LAMMPS()
if (world != universe->uworld) MPI_Comm_free(&world);
delete python;
delete kokkos;
delete [] suffix;
delete [] suffix2;
@ -639,6 +642,8 @@ void LAMMPS::create()
// must be after modify so can create Computes
update = new Update(this); // must be after output, force, neighbor
timer = new Timer(this);
python = new Python(this);
}
/* ----------------------------------------------------------------------
@ -759,6 +764,9 @@ void LAMMPS::destroy()
delete timer;
timer = NULL;
delete python;
python = NULL;
}
/* ----------------------------------------------------------------------