17.1.1.8. pysisyphus.interpolate package

17.1.1.8.1. Submodules

17.1.1.8.2. pysisyphus.interpolate.IDPP module

class pysisyphus.interpolate.IDPP.IDPP(geoms, between, extrapolate=0, extrapolate_before=0, extrapolate_after=0, extrapolate_damp=1.0, align=False)[source]

Bases: Interpolator

interpolate(initial_geom, final_geom, **kwargs)[source]

17.1.1.8.3. pysisyphus.interpolate.Interpolator module

class pysisyphus.interpolate.Interpolator.Interpolator(geoms, between, extrapolate=0, extrapolate_before=0, extrapolate_after=0, extrapolate_damp=1.0, align=False)[source]

Bases: object

all_geoms_to_trj(trj_fn)[source]
interpolate(initial_geom, final_geom, interpolate_only=0, extrapolate=False)[source]
interpolate_all()[source]

17.1.1.8.4. pysisyphus.interpolate.LST module

class pysisyphus.interpolate.LST.LST(*args, align=True, gtol=0.0001, silent=False, **kwargs)[source]

Bases: Interpolator

cost_function(wa_c, f, rab, wab)[source]
interpolate(initial_geom, final_geom, **kwargs)[source]

17.1.1.8.5. pysisyphus.interpolate.Redund module

class pysisyphus.interpolate.Redund.Redund(*args, align=True, rebuild_geoms=True, **kwargs)[source]

Bases: Interpolator

dump_progress(geoms, out_fn='redund_interpol_fail.trj')[source]
interpolate(initial_geom, final_geom, interpolate_only=0, extrapolate=False, typed_prims=None)[source]
restart_interpolate(geoms, new_geom, interpolate_kwargs)[source]
step_along_tangent(geom, prim_tangent, step_size)[source]

17.1.1.8.6. pysisyphus.interpolate.helpers module

pysisyphus.interpolate.helpers.interpolate(initial_geom, final_geom, between, kind='linear', only_between=False, align=False, interpol_kwargs=None)[source]
pysisyphus.interpolate.helpers.interpolate_all(geoms, between, kind='linear', align=False, **interpol_kwargs)[source]

17.1.1.8.7. Module contents