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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); 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() void FixPythonInvoke::end_of_step()
{ {
// python code may invoke computes so wrap with clear/add
modify->clearstep_compute(); modify->clearstep_compute();
PyUtils::GIL lock; PyUtils::GIL lock;
@ -107,7 +124,8 @@ void FixPythonInvoke::end_of_step()
Py_CLEAR(result); 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; if (update->ntimestep % nevery != 0) return;
// python code may invoke computes so wrap with clear/add
modify->clearstep_compute(); modify->clearstep_compute();
PyUtils::GIL lock; PyUtils::GIL lock;
@ -137,7 +156,8 @@ void FixPythonInvoke::post_force(int vflag)
Py_CLEAR(result); Py_CLEAR(result);
modify->addstep_compute(nextvalid()); nvalid = nextvalid();
modify->addstep_compute(nvalid);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

2
src/PYTHON/fix_python_invoke.h
View File

@ -31,6 +31,7 @@ class FixPythonInvoke : public Fix {
~FixPythonInvoke() override; ~FixPythonInvoke() override;
int setmask() override; int setmask() override;
void setup(int) override; void setup(int) override;
void init() override;
void end_of_step() override; void end_of_step() override;
void post_force(int) override; void post_force(int) override;
@ -39,6 +40,7 @@ class FixPythonInvoke : public Fix {
void *pFunc; void *pFunc;
int selected_callback; int selected_callback;
bigint nextvalid(); bigint nextvalid();
bigint nvalid;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS