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Fix velocity Verlet interface
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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.
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jngrad committed Oct 23, 2019
1 parent 6da29ab commit 0865e1d
Showing 1 changed file with 3 additions and 0 deletions.
3 changes: 3 additions & 0 deletions src/python/espressomd/integrate.pyx
Original file line number Diff line number Diff line change
Expand Up @@ -52,6 +52,8 @@ 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":
Expand Down Expand Up @@ -122,6 +124,7 @@ cdef class Integrator:
Set the integration method to Velocity Verlet.
"""
integrate_set_nvt()
self._method = "VV"

def set_nvt(self):
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