atomli.optimize
Generated from the public Python surface of Atomli 0.1.4.
Optimizer()
Section titled “Optimizer()”Base name for ASE import compatibility (not constructed directly).
BFGS(atoms, maxstep=None, alpha=None, trajectory=None, logfile=None, restart=None, master=None)
Section titled “BFGS(atoms, maxstep=None, alpha=None, trajectory=None, logfile=None, restart=None, master=None)”attach(self, /, function, interval=1, *args, **kwargs)
Section titled “attach(self, /, function, interval=1, *args, **kwargs)”call_observers(self, /)
Section titled “call_observers(self, /)”converged(self, /)
Section titled “converged(self, /)”irun(self, /, fmax=0.05, steps=100000000)
Section titled “irun(self, /, fmax=0.05, steps=100000000)”Queue-replay irun: list of length nsteps for for _ in irun().
run(self, /, fmax=0.05, steps=100000000)
Section titled “run(self, /, fmax=0.05, steps=100000000)”LBFGS(atoms, maxstep=None, alpha=None, trajectory=None, logfile=None, restart=None, master=None)
Section titled “LBFGS(atoms, maxstep=None, alpha=None, trajectory=None, logfile=None, restart=None, master=None)”attach(self, /, function, interval=1, *args, **kwargs)
Section titled “attach(self, /, function, interval=1, *args, **kwargs)”call_observers(self, /)
Section titled “call_observers(self, /)”converged(self, /)
Section titled “converged(self, /)”irun(self, /, fmax=0.05, steps=100000000)
Section titled “irun(self, /, fmax=0.05, steps=100000000)”Queue-replay irun: list of length nsteps for for _ in irun().
run(self, /, fmax=0.05, steps=100000000)
Section titled “run(self, /, fmax=0.05, steps=100000000)”LBFGSLineSearch(atoms, maxstep=None, alpha=None, trajectory=None, logfile=None, restart=None, master=None)
Section titled “LBFGSLineSearch(atoms, maxstep=None, alpha=None, trajectory=None, logfile=None, restart=None, master=None)”attach(self, /, function, interval=1, *args, **kwargs)
Section titled “attach(self, /, function, interval=1, *args, **kwargs)”call_observers(self, /)
Section titled “call_observers(self, /)”converged(self, /)
Section titled “converged(self, /)”irun(self, /, fmax=0.05, steps=100000000)
Section titled “irun(self, /, fmax=0.05, steps=100000000)”Queue-replay irun: list of length nsteps for for _ in irun().
run(self, /, fmax=0.05, steps=100000000)
Section titled “run(self, /, fmax=0.05, steps=100000000)”FIRE(atoms, maxstep=None, alpha=None, trajectory=None, logfile=None, restart=None, master=None)
Section titled “FIRE(atoms, maxstep=None, alpha=None, trajectory=None, logfile=None, restart=None, master=None)”attach(self, /, function, interval=1, *args, **kwargs)
Section titled “attach(self, /, function, interval=1, *args, **kwargs)”call_observers(self, /)
Section titled “call_observers(self, /)”converged(self, /)
Section titled “converged(self, /)”irun(self, /, fmax=0.05, steps=100000000)
Section titled “irun(self, /, fmax=0.05, steps=100000000)”Queue-replay irun: list of length nsteps for for _ in irun().
run(self, /, fmax=0.05, steps=100000000)
Section titled “run(self, /, fmax=0.05, steps=100000000)”FIRE2(atoms, maxstep=None, alpha=None, trajectory=None, logfile=None, restart=None, master=None)
Section titled “FIRE2(atoms, maxstep=None, alpha=None, trajectory=None, logfile=None, restart=None, master=None)”attach(self, /, function, interval=1, *args, **kwargs)
Section titled “attach(self, /, function, interval=1, *args, **kwargs)”call_observers(self, /)
Section titled “call_observers(self, /)”converged(self, /)
Section titled “converged(self, /)”irun(self, /, fmax=0.05, steps=100000000)
Section titled “irun(self, /, fmax=0.05, steps=100000000)”Queue-replay irun: list of length nsteps for for _ in irun().
run(self, /, fmax=0.05, steps=100000000)
Section titled “run(self, /, fmax=0.05, steps=100000000)”ABCFIRE(atoms, maxstep=None, alpha=None, trajectory=None, logfile=None, restart=None, master=None)
Section titled “ABCFIRE(atoms, maxstep=None, alpha=None, trajectory=None, logfile=None, restart=None, master=None)”attach(self, /, function, interval=1, *args, **kwargs)
Section titled “attach(self, /, function, interval=1, *args, **kwargs)”call_observers(self, /)
Section titled “call_observers(self, /)”converged(self, /)
Section titled “converged(self, /)”irun(self, /, fmax=0.05, steps=100000000)
Section titled “irun(self, /, fmax=0.05, steps=100000000)”Queue-replay irun: list of length nsteps for for _ in irun().
run(self, /, fmax=0.05, steps=100000000)
Section titled “run(self, /, fmax=0.05, steps=100000000)”MDMin(atoms, maxstep=None, alpha=None, trajectory=None, logfile=None, restart=None, master=None)
Section titled “MDMin(atoms, maxstep=None, alpha=None, trajectory=None, logfile=None, restart=None, master=None)”attach(self, /, function, interval=1, *args, **kwargs)
Section titled “attach(self, /, function, interval=1, *args, **kwargs)”call_observers(self, /)
Section titled “call_observers(self, /)”converged(self, /)
Section titled “converged(self, /)”irun(self, /, fmax=0.05, steps=100000000)
Section titled “irun(self, /, fmax=0.05, steps=100000000)”Queue-replay irun: list of length nsteps for for _ in irun().