Right now, it works so that you can switch from NVT to NPT when calling the fun functions. For example:
sim = Simulation(...)
sim.quench(kT=1.0, pressure=None, n_steps=1e5) # NVT run
sim.quench(kT=1.0, pressure=0.0025, n_steps=1e5 # NPT run
However, it looks like calling a run function after this when the pressure is set to None does not switch the integrator from NPT to NVT
Right now, it works so that you can switch from NVT to NPT when calling the fun functions. For example:
However, it looks like calling a run function after this when the pressure is set to None does not switch the integrator from NPT to NVT