GPR for ideal gas (ig_active)

Generates ideal gas (1D in external potential) data to test GP models and active learning strategies.

Functions:

extrap_IG(beta[, rng])	Create ExtrapModel
multiOutput_extrap_IG(beta[, rng])	Create ExtrapModel

Classes:

IG_DataWrapper(beta[, rng])	Data object for gpr with ideal gas.
SimulateIG([sim_func])	Simulation object for ideal gas.

thermoextrap.gpr_active.ig_active.extrap_IG(beta, rng=None)

Create ExtrapModel

thermoextrap.gpr_active.ig_active.multiOutput_extrap_IG(beta, rng=None)

Create ExtrapModel

class thermoextrap.gpr_active.ig_active.IG_DataWrapper(beta, rng=None)

Bases: object

Data object for gpr with ideal gas.

Methods:

get_data([n_conf, n_part])	Create data.
build_state([all_data, max_order])	Build state/model.

get_data(n_conf=10000, n_part=1000)

Create data.

build_state(all_data=None, max_order=6)

Build state/model.

class thermoextrap.gpr_active.ig_active.SimulateIG(sim_func=None)

Bases: object

Simulation object for ideal gas.

Methods:

run_sim(unused, beta[, n_repeats])

Run simulation.

run_sim(unused, beta, n_repeats=None)

Run simulation.