From 2964e017f117b5bae9334583e1f827dd8fda2070 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jean-No=C3=ABl=20Grad?= Date: Wed, 23 Oct 2019 17:48:43 +0200 Subject: [PATCH] Fix velocity Verlet interface When setting up the NPT integrator, then the VV integrator, the core integrator remains on NPT. Since NVT and VV are the same, we can set the core integrator to NVT when the interface is set to VV. --- src/python/espressomd/integrate.pyx | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/python/espressomd/integrate.pyx b/src/python/espressomd/integrate.pyx index 3cb2f08523c..4fdc48a683b 100644 --- a/src/python/espressomd/integrate.pyx +++ b/src/python/espressomd/integrate.pyx @@ -50,6 +50,8 @@ cdef class Integrator: self._method = state['_method'] if self._method == "STEEPEST_DESCENT": self.set_steepest_descent(state['_steepest_descent_params']) + elif self._method == "VV": + self.set_vv() elif self._method == "NVT": self.set_nvt() elif self._method == "NPT": @@ -118,6 +120,7 @@ cdef class Integrator: Set the integration method to Velocity Verlet. """ + integrate_set_nvt() self._method = "VV" def set_nvt(self):