added temperature schedules #318
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| temperature_schedule: | ||
| name: constant | ||
| T0: <T> # K |
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I think we should document all the possible config inputs. Not only for the temp scheduler.
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you mean with regards to the unit?
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No I mean in various parts of the config one can choose different temp schedules, ensemble types and so on. We only communicate one of these choices properly. I think we should think about a better way of communicating the different choices that can be made in the configuration script.
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This does not be addressed here in the PR I just recognised it.
apax/config/md_config.py
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| class ConstantTempSchedule(BaseModel, extra="forbid"): | ||
| """ | ||
| Attributes | ||
| ---------- | ||
| temperature : PositiveFloat, default = 298.15 | ||
| Temperature in Kelvin (K). | ||
| """ | ||
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| name: Literal["constant"] = "constant" | ||
| T0: PositiveFloat = 298.15 # K |
apax/config/md_config.py
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| class PiecewiseLinearTempSchedule(ConstantTempSchedule, extra="forbid"): | ||
| name: Literal["piecewise"] = "piecewise" |
apax/config/md_config.py
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| class OscillatingRampTempSchedule(ConstantTempSchedule, extra="forbid"): | ||
| name: Literal["oscillating_ramp"] = "oscillating_ramp" | ||
| Tend: PositiveFloat | ||
| amplitude: PositiveFloat | ||
| num_oscillations: PositiveInt | ||
| total_steps: PositiveInt |
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Looks good. After including docs I think we can merge. |
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This PR adds temperature schedules to JaxMD.
The three schedules are Constant, PiecewiseLinear and the OscillatingRamp from IPSuite.
All combinations of thermostat and schedule work.