add csvr barostat #338
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add csvr barostat #338
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PythonFZ
requested changes
Sep 9, 2024
ipsuite/calculators/ase_md.py
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| @@ -359,6 +360,42 @@ def get_thermostat(self, atoms): | |||
| return thermostat | |||
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| class CSVR(base.IPSNode): | |||
| """Initialize the langevin thermostat | |||
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Not Langevin anymore.
As another comment, do we want to rename it to CSVRThermostat or similar or keep CSRV?
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I updated the name for the ASE class to be more aaccurate and the IPS node to be more in line with the others.
ipsuite/calculators/ase_md.py
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| time_step: float | ||
| time step of simulation | ||
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| temperature: float | ||
| temperature in K to simulate at | ||
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| friction: float | ||
| friction of the Langevin simulator |
ipsuite/calculators/ase_md.py
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| atoms=atoms, | ||
| timestep=self.time_step * units.fs, | ||
| temperature_K=self.temperature, | ||
| betaT=4.57e-5 / units.bar, |
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