exarl.envs.env_vault.ExaWaterClusterDiscrete

Module Contents

Classes

SciPyOptimizer

SciPyFminLBFGSB

Quasi-Newton method (Broydon-Fletcher-Goldfarb-Shanno)

ExaWaterClusterDiscrete

Functions

load_data(atoms, idx=0)

get_activation(name, activation={})

get_state_embedding(model, structure)

update_cluster(structure, action=[0, 0, 0])

write_structure(PATH, structure, energy=0.0)

write_csv(path, rank, data)

read_energy(xyz)

Attributes

logger

exarl.envs.env_vault.ExaWaterClusterDiscrete.logger
exception exarl.envs.env_vault.ExaWaterClusterDiscrete.Converged

Bases: Exception

Common base class for all non-exit exceptions.

Initialize self. See help(type(self)) for accurate signature.

exception exarl.envs.env_vault.ExaWaterClusterDiscrete.OptimizerConvergenceError

Bases: Exception

Common base class for all non-exit exceptions.

Initialize self. See help(type(self)) for accurate signature.

class exarl.envs.env_vault.ExaWaterClusterDiscrete.SciPyOptimizer(atoms, logfile='-', trajectory=None, callback_always=False, alpha=70.0, master=None, force_consistent=None)

Bases: ase.optimize.optimize.Optimizer

x0(self)
f(self, x)
fprime(self, x)
callback(self, x)
run(self, fmax=0.05, steps=100000000)
static ttm_ordering(coords)
static normal_water_ordering(coords)
TTM_calc(self, *args)
TTM_grad(self, *args)
dump(self, data)
load(self)
abstract call_fmin(self, fmax, steps)
class exarl.envs.env_vault.ExaWaterClusterDiscrete.SciPyFminLBFGSB(atoms, logfile='-', trajectory=None, callback_always=False, alpha=70.0, master=None, force_consistent=None)

Bases: SciPyOptimizer

Quasi-Newton method (Broydon-Fletcher-Goldfarb-Shanno)

call_fmin(self, fmax, steps)
exarl.envs.env_vault.ExaWaterClusterDiscrete.load_data(atoms, idx=0)
exarl.envs.env_vault.ExaWaterClusterDiscrete.get_activation(name, activation={})
exarl.envs.env_vault.ExaWaterClusterDiscrete.get_state_embedding(model, structure)
exarl.envs.env_vault.ExaWaterClusterDiscrete.update_cluster(structure, action=[0, 0, 0])
exarl.envs.env_vault.ExaWaterClusterDiscrete.write_structure(PATH, structure, energy=0.0)
exarl.envs.env_vault.ExaWaterClusterDiscrete.write_csv(path, rank, data)
exarl.envs.env_vault.ExaWaterClusterDiscrete.read_energy(xyz)
class exarl.envs.env_vault.ExaWaterClusterDiscrete.ExaWaterClusterDiscrete

Bases: gym.Env

metadata
_load_structure(self, env_input)
step(self, action)
reset(self)
render(self, mode='human')
close(self)