Numpy docs hmc (pymc-devs#2405)

* Conform to numpy style docstrings in hmc submodule

* Accidentally messed with pylintrc

* Comments

* Rebase

* Rebase again

pymc3/step_methods/hmc/base_hmc.py

@@ -1,19 +1,22 @@
+import numpy as np
+
 from pymc3.model import modelcontext, Point
 from pymc3.step_methods import arraystep
-from .quadpotential import quad_potential, QuadPotentialDiagAdapt
 from pymc3.step_methods.hmc import integration
 from pymc3.theanof import inputvars, floatX
 from pymc3.tuning import guess_scaling
-import numpy as np
+from .quadpotential import quad_potential, QuadPotentialDiagAdapt
 
 
 class BaseHMC(arraystep.GradientSharedStep):
+    """Superclass to implement Hamiltonian/hybrid monte carlo."""
+
     default_blocked = True
 
     def __init__(self, vars=None, scaling=None, step_scale=0.25, is_cov=False,
                  model=None, blocked=True, potential=None,
                  integrator="leapfrog", dtype=None, **theano_kwargs):
-        """Superclass to implement Hamiltonian/hybrid monte carlo
+        """Set up Hamiltonian samplers with common structures.
 
         Parameters
         ----------

pymc3/step_methods/hmc/hmc.py

@@ -1,13 +1,9 @@
-'''
-Created on Mar 7, 2011
+import numpy as np
 
-@author: johnsalvatier
-'''
 from ..arraystep import metrop_select, Competence
 from .base_hmc import BaseHMC
 from pymc3.vartypes import discrete_types
 from pymc3.theanof import floatX
-import numpy as np
 
 
 __all__ = ['HamiltonianMC']
@@ -22,11 +18,17 @@ def unif(step_size, elow=.85, ehigh=1.15):
 
 
 class HamiltonianMC(BaseHMC):
+    R"""A sampler for continuous variables based on Hamiltonian mechanics.
+
+    See NUTS sampler for automatically tuned stopping time and step size scaling.
+    """
+
     name = 'hmc'
     default_blocked = True
 
     def __init__(self, vars=None, path_length=2., step_rand=unif, **kwargs):
-        """
+        """Set up the Hamiltonian Monte Carlo sampler.
+
         Parameters
         ----------
         vars : list of theano variables
@@ -57,6 +59,7 @@ def __init__(self, vars=None, path_length=2., step_rand=unif, **kwargs):
         self.step_rand = step_rand
 
     def astep(self, q0):
+        """Perform a single HMC iteration."""
         e = floatX(self.step_rand(self.step_size))
         n_steps = int(self.path_length / e)
 
@@ -76,6 +79,7 @@ def astep(self, q0):
 
     @staticmethod
     def competence(var):
+        """Check how appropriate this class is for sampling a random variable."""
         if var.dtype in discrete_types:
             return Competence.INCOMPATIBLE
         return Competence.COMPATIBLE

pymc3/step_methods/hmc/integration.py

@@ -8,7 +8,10 @@
 
 
 class CpuLeapfrogIntegrator(object):
+    """Optimized leapfrog integration using numpy."""
+
     def __init__(self, ndim, potential, logp_dlogp_func):
+        """Leapfrog integrator using CPU."""
         self._ndim = ndim
         self._potential = potential
         self._logp_dlogp_func = logp_dlogp_func
@@ -19,6 +22,7 @@ def __init__(self, ndim, potential, logp_dlogp_func):
                              % (self._potential.dtype, self._dtype))
 
     def compute_state(self, q, p):
+        """Compute Hamiltonian functions using a position and momentum."""
         if q.dtype != self._dtype or p.dtype != self._dtype:
             raise ValueError('Invalid dtype. Must be %s' % self._dtype)
         logp, dlogp = self._logp_dlogp_func(q)
@@ -28,6 +32,23 @@ def compute_state(self, q, p):
         return State(q, p, v, dlogp, energy)
 
     def step(self, epsilon, state, out=None):
+        """Leapfrog integrator step.
+
+        Half a momentum update, full position update, half momentum update.
+
+        Parameters
+        ----------
+        epsilon: float, > 0
+            step scale
+        state: State namedtuple,
+            current position data
+        out: (optional) State namedtuple,
+            preallocated arrays to write to in place
+
+        Returns
+        -------
+        None if `out` is provided, else a State namedtuple
+        """
         pot = self._potential
         axpy = linalg.blas.get_blas_funcs('axpy', dtype=self._dtype)
 

pymc3/step_methods/hmc/nuts.py

@@ -1,17 +1,17 @@
 from collections import namedtuple
 import warnings
 
+import numpy as np
+import numpy.random as nr
+from scipy import stats, linalg
+import six
+
 from ..arraystep import Competence
 from pymc3.exceptions import SamplingError
 from .base_hmc import BaseHMC
 from pymc3.theanof import floatX
 from pymc3.vartypes import continuous_types
 
-import numpy as np
-import numpy.random as nr
-from scipy import stats, linalg
-import six
-
 __all__ = ['NUTS']
 
 
@@ -28,7 +28,7 @@ class NUTS(BaseHMC):
     sample. A detailed description can be found at [1], "Algorithm 6:
     Efficient No-U-Turn Sampler with Dual Averaging".
 
-    Nuts provides a number of statistics that can be accessed with
+    NUTS provides a number of statistics that can be accessed with
     `trace.get_sampler_stats`:
 
     - `mean_tree_accept`: The mean acceptance probability for the tree
@@ -70,6 +70,7 @@ class NUTS(BaseHMC):
     .. [1] Hoffman, Matthew D., & Gelman, Andrew. (2011). The No-U-Turn Sampler:
        Adaptively Setting Path Lengths in Hamiltonian Monte Carlo.
     """
+
     name = 'nuts'
 
     default_blocked = True
@@ -92,7 +93,8 @@ def __init__(self, vars=None, Emax=1000, target_accept=0.8,
                  max_treedepth=10, on_error='summary',
                  early_max_treedepth=8,
                  **kwargs):
-        R"""
+        R"""Set up the No-U-Turn sampler.
+
         Parameters
         ----------
         vars : list of Theano variables, default all continuous vars
@@ -171,6 +173,7 @@ def __init__(self, vars=None, Emax=1000, target_accept=0.8,
         self.report = NutsReport(on_error, max_treedepth, target_accept)
 
     def astep(self, q0):
+        """Perform a single NUTS iteration."""
         p0 = self.potential.random()
         start = self.integrator.compute_state(q0, p0)
 
@@ -229,6 +232,7 @@ def astep(self, q0):
 
     @staticmethod
     def competence(var):
+        """Check how appropriate this class is for sampling a random variable."""
         if var.dtype in continuous_types:
             return Competence.IDEAL
         return Competence.INCOMPATIBLE