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add missing init function to fix python/invoke

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This commit is contained in:
Richard Berger
2025-01-29 23:53:23 -07:00
parent 2c3f0d65ac
commit 31720b2741
2 changed files with 25 additions and 3 deletions
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26
src/PYTHON/fix_python_invoke.cpp
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@ -72,7 +72,11 @@ FixPythonInvoke::FixPythonInvoke(LAMMPS *lmp, int narg, char **arg) :
lmpPtr = PY_VOID_POINTER(lmp);
modify->addstep_compute_all(nextvalid());
// nvalid = next step on which end_of_step or post_force does something
// add nextvalid() to all computes that store invocation times
// since we don't know a priori which are invoked by python code
nvalid = nextvalid();
modify->addstep_compute_all(nvalid);
}
/* ---------------------------------------------------------------------- */
@ -92,8 +96,21 @@ int FixPythonInvoke::setmask()
/* ---------------------------------------------------------------------- */
void FixPythonInvoke::init()
{
// need to reset nvalid if nvalid < ntimestep b/c minimize was performed
if (nvalid < update->ntimestep) {
nvalid = nextvalid();
modify->addstep_compute_all(nvalid);
}
}
/* ---------------------------------------------------------------------- */
void FixPythonInvoke::end_of_step()
{
// python code may invoke computes so wrap with clear/add
modify->clearstep_compute();
PyUtils::GIL lock;
@ -107,7 +124,8 @@ void FixPythonInvoke::end_of_step()
Py_CLEAR(result);
modify->addstep_compute(nextvalid());
nvalid = nextvalid();
modify->addstep_compute(nvalid);
}
/* ---------------------------------------------------------------------- */
@ -123,6 +141,7 @@ void FixPythonInvoke::post_force(int vflag)
{
if (update->ntimestep % nevery != 0) return;
// python code may invoke computes so wrap with clear/add
modify->clearstep_compute();
PyUtils::GIL lock;
@ -137,7 +156,8 @@ void FixPythonInvoke::post_force(int vflag)
Py_CLEAR(result);
modify->addstep_compute(nextvalid());
nvalid = nextvalid();
modify->addstep_compute(nvalid);
}
/* ---------------------------------------------------------------------- */