def test_growing_string_climbing(gs_kwargs_, opt_ref_cycle, tsopt_ref_cycle):
calc = AnaPot()
geoms = calc.get_path(num=2)
gs_kwargs = {
"perp_thresh": 0.5,
"reparam_check": "rms",
}
gs_kwargs.update(gs_kwargs_)
cos = GrowingString(geoms, lambda: AnaPot(), **gs_kwargs)
opt_kwargs = {
"gamma_mult": True,
"max_step": 0.04,
"rms_force": 0.1,
"rms_force_only": True,
}
opt = StringOptimizer(cos, **opt_kwargs)
opt.run()
assert opt.is_converged
assert opt.cur_cycle == opt_ref_cycle
# calc = AnaPot()
# calc.anim_opt(opt, show=True)
hei_geom = cos.images[cos.get_hei_index()]
tsopt = RSIRFOptimizer(hei_geom, thresh="gau_vtight")
tsopt.run()
assert tsopt.is_converged
assert tsopt.cur_cycle == tsopt_ref_cycle
def test_neb_springs(neb_kwargs, ref_cycle):
calc = AnaPot()
geoms = calc.get_path(15)
neb = NEB(geoms, **neb_kwargs)
opt = SteepestDescent(neb)
opt.run()
# calc.anim_opt(opt, show=True)
assert (opt.is_converged)
assert (opt.cur_cycle == ref_cycle)
def test_freeend_anapot():
calc = AnaPot()
geoms = calc.get_path(15)
geoms = geoms[3:11]
fe_neb = FreeEndNEB(geoms)
opt = SteepestDescent(fe_neb)
opt.run()
# calc.anim_opt(opt, show=True)
assert opt.is_converged
assert opt.cur_cycle == 31
def test_anapot_aneb():
calc = AnaPot()
all_geoms = calc.get_path(10)
aneb = AdaptiveNEB(all_geoms)
opt_kwargs = {
"rms_force": 3e-3,
}
opt = ConjugateGradient(aneb, **opt_kwargs)
opt.run()
# ap = calc.anim_opt(opt, show=True)
assert opt.is_converged
assert opt.cur_cycle == 21
def test_conjugate_gradient():
calc = AnaPot()
geoms = calc.get_path(2)
gs_kwargs = {
"perp_thresh": 0.5,
"reparam_check": "rms",
}
gs = GrowingString(geoms, lambda: AnaPot(), **gs_kwargs)
opt_kwargs = {
"keep_last": 0,
"rms_force": 0.02,
"rms_force_only": True,
}
opt = StringOptimizer(gs, **opt_kwargs)
opt.run()
assert opt.is_converged
assert opt.cur_cycle == 23
def test_climb_lanczos():
calc = AnaPot()
geoms = calc.get_path(2)
gs_kwargs = {
"perp_thresh": 0.5,
"reparam_check": "rms",
"climb": True,
"climb_rms": 0.2,
"climb_lanczos": True,
}
gs = GrowingString(geoms, lambda: AnaPot(), **gs_kwargs)
opt_kwargs = {
"keep_last": 0,
"rms_force": 0.02,
"rms_force_only": True,
}
opt = StringOptimizer(gs, **opt_kwargs)
opt.run()
# calc.anim_opt(opt, show=True)
assert opt.is_converged
assert opt.cur_cycle == 23