[Bug]: moldyn.py line 103 calls NPT when you select NVT_NOSE_HOOVER

[dundarphys]

Contact Details

No response

Bug Description

here when ensemble selected as NVT_NOSE_HOOVER it calls NPT.
elif self.ensemble == "NVT_NOSE_HOOVER":
self.dyn = NPT(
self.atoms,
timestep=self.timestep * units.fs,
temperature_K=self._temperature,
ttime=self.taut,
pfactor=None,
trajectory=self._trajectory,
logfile=self.logfile,
loginterval=self.loginterval,
append_trajectory=self.append_trajectory,
)

MatterSim Version

v1.0

Python Version

3.9

Reproduction Steps

Try running MD simulation with ensemble "nvt_nose_hoover"

Expected Behavior

call nvt routine

Actual Behavior

calls npt routine and it raises error

Error Logs

Raise not implemented error

Code of Conduct

• I agree to follow the project's Code of Conduct

[ZKC19940412]

Hi, I think it is sensible to implement NVT nose hoover (NH) thermostat this way, according to the documentation: .

NVT NH thermostat is not implemented standalone but coupled with NPT, and uses pfactor being None disable the barostat and turns it into an NVT with NH thermostat.

[ZKC19940412]

The authentic NVT noose hoover chain in ASE is about to come:https://gitlab.com/ase/ase/-/merge_requests/3508