Wrap pydocstring to support users w/o pydocstring

wfns/backend/graphs.py

@@ -10,7 +10,7 @@
 
 """
 from wfns.backend.slater import find_num_trans
-from pydocstring.wrapper import docstring
+from wfns.wrapper.docstring import docstring
 
 
 @docstring(indent_level=1)

wfns/backend/integrals.py

@@ -2,7 +2,7 @@
 from __future__ import absolute_import, division, print_function, unicode_literals
 import numpy as np
 from wfns.backend import slater
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 # TODO: store fraction of integrals
 # TODO: check that two electron integrals are in physicist's notation (check symmetry)
 

wfns/backend/math_tools.py

@@ -18,7 +18,7 @@
 from itertools import permutations, combinations
 import numpy as np
 from scipy.misc import comb
-from pydocstring.wrapper import docstring
+from wfns.wrapper.docstring import docstring
 
 
 @docstring(indent_level=1)

wfns/backend/sd_list.py

@@ -11,7 +11,7 @@
 """
 from itertools import combinations, product
 from wfns.backend import slater
-from pydocstring.wrapper import docstring
+from wfns.wrapper.docstring import docstring
 
 __all__ = ['sd_list']
 

wfns/backend/slater.py

@@ -52,7 +52,7 @@
 """
 import gmpy2
 import numpy as np
-from pydocstring.wrapper import docstring
+from wfns.wrapper.docstring import docstring
 
 
 # FIXME: necessary?

wfns/hamiltonian/chemical_hamiltonian.py

@@ -3,7 +3,7 @@
 import numpy as np
 from wfns.backend.integrals import OneElectronIntegrals, TwoElectronIntegrals
 from wfns.backend import slater
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 
 
 @docstring_class(indent_level=1)

wfns/hamiltonian/density.py

@@ -12,7 +12,7 @@
 """
 import numpy as np
 from wfns.backend import slater
-from pydocstring.wrapper import docstring
+from wfns.wrapper.docstring import docstring
 
 __all__ = ['density_matrix']
 

wfns/solver/ci_solver.py

@@ -4,7 +4,7 @@
 import scipy.linalg
 from wfns.wavefunction.ci.ci_wavefunction import CIWavefunction
 from wfns.hamiltonian.chemical_hamiltonian import ChemicalHamiltonian
-from pydocstring.wrapper import docstring
+from wfns.wrapper.docstring import docstring
 
 __all__ = []
 

wfns/solver/equation_solver.py

@@ -6,7 +6,7 @@
 from wfns.hamiltonian.chemical_hamiltonian import ChemicalHamiltonian
 import wfns.backend.slater as slater
 import wfns.backend.sd_list as sd_list
-from pydocstring.wrapper import docstring
+from wfns.wrapper.docstring import docstring
 
 
 # FIXME: copies most of system_solver for initialization and docstring

wfns/solver/orb_solver.py

@@ -23,7 +23,7 @@
 from wfns.wavefunction.base_wavefunction import BaseWavefunction
 from wfns.wavefunction.nonorth.jacobi import JacobiWavefunction
 from wfns.hamiltonian.chemical_hamiltonian import ChemicalHamiltonian
-from pydocstring.wrapper import docstring
+from wfns.wrapper.docstring import docstring
 
 
 @docstring(indent_level=1)

wfns/solver/system_solver.py

@@ -5,7 +5,7 @@
 from wfns.backend import slater, sd_list
 from wfns.wavefunction.base_wavefunction import BaseWavefunction
 from wfns.hamiltonian.chemical_hamiltonian import ChemicalHamiltonian
-from pydocstring.wrapper import docstring
+from wfns.wrapper.docstring import docstring
 
 
 @docstring(indent_level=1)

wfns/wavefunction/base_wavefunction.py

@@ -3,7 +3,7 @@
 import abc
 import six
 import numpy as np
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 
 __all__ = []
 

wfns/wavefunction/ci/ci_pairs.py

@@ -5,7 +5,7 @@
 from wfns.wavefunction.geminals.ap1rog import AP1roG
 from wfns.backend.sd_list import sd_list
 from wfns.backend import slater
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 
 __all__ = []
 

wfns/wavefunction/ci/ci_wavefunction.py

@@ -8,7 +8,7 @@
 from wfns.wavefunction.base_wavefunction import BaseWavefunction
 from wfns.backend import slater
 from wfns.backend.sd_list import sd_list
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 
 __all__ = []
 

wfns/wavefunction/ci/doci.py

@@ -1,7 +1,7 @@
 """DOCI wavefunction."""
 from __future__ import absolute_import, division, print_function
 from wfns.wavefunction.ci.ci_wavefunction import CIWavefunction
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 
 __all__ = []
 

wfns/wavefunction/ci/fci.py

@@ -1,7 +1,7 @@
 """Full Configuration Interaction wavefunction."""
 from __future__ import absolute_import, division, print_function
 from wfns.wavefunction.ci.ci_wavefunction import CIWavefunction
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 
 __all__ = []
 

wfns/wavefunction/geminals/ap1rog.py

@@ -5,7 +5,7 @@
 from wfns.backend import slater
 from wfns.wavefunction.base_wavefunction import BaseWavefunction
 from wfns.wavefunction.geminals.apig import APIG
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 
 __all__ = []
 

wfns/wavefunction/geminals/apg.py

@@ -2,7 +2,7 @@
 from __future__ import absolute_import, division, print_function
 from wfns.wavefunction.geminals.base_geminal import BaseGeminal
 from wfns.backend.graphs import generate_complete_pmatch
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 
 __all__ = []
 

wfns/wavefunction/geminals/apig.py

@@ -2,7 +2,7 @@
 from __future__ import absolute_import, division, print_function
 import numpy as np
 from wfns.wavefunction.geminals.base_geminal import BaseGeminal
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 
 __all__ = []
 

wfns/wavefunction/geminals/apr2g.py

@@ -5,7 +5,7 @@
 from wfns.wavefunction.geminals.apig import APIG
 from wfns.wavefunction.geminals.base_geminal import BaseGeminal
 from wfns.backend import slater, math_tools
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 
 __all__ = []
 

wfns/wavefunction/geminals/apsetg.py

@@ -2,7 +2,7 @@
 from __future__ import absolute_import, division, print_function
 from wfns.backend import graphs
 from wfns.wavefunction.geminals.base_geminal import BaseGeminal
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 
 __all__ = []
 

wfns/wavefunction/geminals/base_geminal.py

@@ -6,7 +6,7 @@
 from wfns.backend import slater
 from wfns.backend import math_tools
 from wfns.wavefunction.base_wavefunction import BaseWavefunction
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 
 __all__ = []
 
@@ -353,21 +353,6 @@ def get_overlap(self, sd, deriv=None):
 
         where :math:`N_{gem}` is the number of geminals, :math:`\mathbf{m}` is a Slater determinant.
 
-        Parameters
-        ----------
-        sd : int
-            Integer that describes the occupation of a Slater determinant as a bitstring.
-            See `wfns.backend.slater` for details.
-        deriv : {int, None}
-            Index (within the flattened array of parameters) with respect to which the overlap is
-            derivatized.
-            Default is no derivatization
-
-        Returns
-        -------
-        overlap : float
-            Overlap of the geminal wavefunction and the Slater determinant.
-
         Raises
         ------
         TypeError

wfns/wavefunction/nonorth/jacobi.py

@@ -6,7 +6,7 @@
 from wfns.backend import slater
 from wfns.wavefunction.base_wavefunction import BaseWavefunction
 from wfns.wavefunction.nonorth.nonorth_wavefunction import NonorthWavefunction
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 
 __all__ = []
 

wfns/wavefunction/nonorth/nonorth_wavefunction.py

@@ -6,7 +6,7 @@
 from wfns.backend import slater
 from wfns.wavefunction.base_wavefunction import BaseWavefunction
 from wfns.wavefunction.ci.ci_wavefunction import CIWavefunction
-from pydocstring.wrapper import docstring_class
+from wfns.wrapper.docstring import docstring_class
 
 __all__ = []
 

wfns/wrapper/__init__.py

@@ -3,3 +3,4 @@
 from __future__ import absolute_import
 
 from . import python_wrapper
+from . import docstring

wfns/wrapper/docstring.py

@@ -0,0 +1,51 @@
+"""Wrapper for the pydocstring module."""
+from functools import wraps
+
+
+# FIXME: this function is copied from pydocstring
+def kwarg_wrapper(wrapper):
+    """Wraps the keyword arguments into the wrapper.
+
+    The wrapper behaves differently when used as a decorator if the arguments are given. i.e.
+    @decorator vs @decorator(). Therefore, the default keyword values of the wrapper must be changed
+    (with another wrapper).
+    """
+    @wraps(wrapper)
+    def new_wrapper(obj=None, **kwargs):
+        """Reconstruction of the provided wrapper so that keyword arguments are rewritten.
+
+        When a wrapper is used as a decorator and is not called (i.e. no parenthesis),
+        then the wrapee (wrapped object) is automatically passed into the decorator. This function
+        changes the "default" keyword arguments so that the decorator is not called (so that the
+        wrapped object is automatically passed in). If the decorator is called,
+        e.g. `x = decorator(x)`, then it simply needs to return the wrapped value.
+        """
+        # the decorator is evaluated.
+        if obj is None and len(kwargs) > 0:
+            # Since no object is provided, we need to turn the wrapper back into a form so that it
+            # will automatically pass in the object (i.e. turn it into a function) after overwriting
+            # the keyword arguments
+            return lambda orig_obj: wrapper(orig_obj, **kwargs)
+        else:
+            # Here, the object is provided OR keyword argument is not provided.
+            # If the object is provided, then the wrapper can be executed.
+            # If the object is not provided and keyword argument is not provided, then an error will
+            # be raised.
+            return wrapper(obj, **kwargs)
+
+    return new_wrapper
+
+
+try:
+    import pydocstring
+except ModuleNotFoundError:
+    @kwarg_wrapper
+    def docstring(obj, **kwargs):
+        return obj
+
+    @kwarg_wrapper
+    def docstring_class(obj, **kwargs):
+        return obj
+else:
+    docstring = pydocstring.wrapper.docstring
+    docstring_class = pydocstring.wrapper.docstring_class

wfns/wrapper/python_wrapper.py

@@ -14,7 +14,7 @@
 import os
 from subprocess import call
 import numpy as np
-from pydocstring.wrapper import docstring
+from wfns.wrapper.docstring import docstring
 
 dirname = os.path.dirname(os.path.abspath(__file__))