SciPy

NEP 18 — A dispatch mechanism for NumPy’s high level array functions

Author:Stephan Hoyer <shoyer@google.com>
Author:Matthew Rocklin <mrocklin@gmail.com>
Author:Marten van Kerkwijk <mhvk@astro.utoronto.ca>
Author:Hameer Abbasi <hameerabbasi@yahoo.com>
Author:Eric Wieser <wieser.eric@gmail.com>
Status:Provisional
Type:Standards Track
Created:2018-05-29
Resolution:https://mail.python.org/pipermail/numpy-discussion/2018-August/078493.html

Abstact

We propose the __array_function__ protocol, to allow arguments of NumPy functions to define how that function operates on them. This will allow using NumPy as a high level API for efficient multi-dimensional array operations, even with array implementations that differ greatly from numpy.ndarray.

Detailed description

NumPy’s high level ndarray API has been implemented several times outside of NumPy itself for different architectures, such as for GPU arrays (CuPy), Sparse arrays (scipy.sparse, pydata/sparse) and parallel arrays (Dask array) as well as various NumPy-like implementations in the deep learning frameworks, like TensorFlow and PyTorch.

Similarly there are many projects that build on top of the NumPy API for labeled and indexed arrays (XArray), automatic differentiation (Autograd, Tangent), masked arrays (numpy.ma), physical units (astropy.units, pint, unyt), etc. that add additional functionality on top of the NumPy API. Most of these project also implement a close variation of NumPy’s level high API.

We would like to be able to use these libraries together, for example we would like to be able to place a CuPy array within XArray, or perform automatic differentiation on Dask array code. This would be easier to accomplish if code written for NumPy ndarrays could also be used by other NumPy-like projects.

For example, we would like for the following code example to work equally well with any NumPy-like array object:

def f(x):
    y = np.tensordot(x, x.T)
    return np.mean(np.exp(y))

Some of this is possible today with various protocol mechanisms within NumPy.

  • The np.exp function checks the __array_ufunc__ protocol
  • The .T method works using Python’s method dispatch
  • The np.mean function explicitly checks for a .mean method on the argument

However other functions, like np.tensordot do not dispatch, and instead are likely to coerce to a NumPy array (using the __array__) protocol, or err outright. To achieve enough coverage of the NumPy API to support downstream projects like XArray and autograd we want to support almost all functions within NumPy, which calls for a more reaching protocol than just __array_ufunc__. We would like a protocol that allows arguments of a NumPy function to take control and divert execution to another function (for example a GPU or parallel implementation) in a way that is safe and consistent across projects.

Implementation

We propose adding support for a new protocol in NumPy, __array_function__.

This protocol is intended to be a catch-all for NumPy functionality that is not covered by the __array_ufunc__ protocol for universal functions (like np.exp). The semantics are very similar to __array_ufunc__, except the operation is specified by an arbitrary callable object rather than a ufunc instance and method.

A prototype implementation can be found in this notebook.

Warning

The __array_function__ protocol, and its use on particular functions, is experimental. We plan to retain an interface that makes it possible to override NumPy functions, but the way to do so for particular functions can and will change with little warning. If such reduced backwards compatibility guarantees are not accepted to you, do not rely upon overrides of NumPy functions for non-NumPy arrays. See “Non-goals” below for more details.

Note

Dispatch with the __array_function__ protocol has been implemented on NumPy’s master branch but is not yet enabled by default. In NumPy 1.16, you will need to set the environment variable NUMPY_EXPERIMENTAL_ARRAY_FUNCTION=1 before importing NumPy to test NumPy function overrides. We anticipate the protocol will be enabled by default in NumPy 1.17.

The interface

We propose the following signature for implementations of __array_function__:

def __array_function__(self, func, types, args, kwargs)
  • func is an arbitrary callable exposed by NumPy’s public API, which was called in the form func(*args, **kwargs).
  • types is a collection of unique argument types from the original NumPy function call that implement __array_function__.
  • The tuple args and dict kwargs are directly passed on from the original call.

Unlike __array_ufunc__, there are no high-level guarantees about the type of func, or about which of args and kwargs may contain objects implementing the array API.

As a convenience for __array_function__ implementors, types provides all argument types with an '__array_function__' attribute. This allows implementors to quickly identify cases where they should defer to __array_function__ implementations on other arguments. The type of types is intentionally vague: frozenset would most closely match intended use, but we may use tuple instead for performance reasons. In any case, __array_function__ implementations should not rely on the iteration order of types, which would violate a well-defined “Type casting hierarchy” (as described in NEP-13).

Example for a project implementing the NumPy API

Most implementations of __array_function__ will start with two checks:

  1. Is the given function something that we know how to overload?
  2. Are all arguments of a type that we know how to handle?

If these conditions hold, __array_function__ should return the result from calling its implementation for func(*args, **kwargs). Otherwise, it should return the sentinel value NotImplemented, indicating that the function is not implemented by these types. This is preferable to raising TypeError directly, because it gives other arguments the opportunity to define the operations.

There are no general requirements on the return value from __array_function__, although most sensible implementations should probably return array(s) with the same type as one of the function’s arguments. If/when Python gains typing support for protocols and NumPy adds static type annotations, the @overload implementation for SupportsArrayFunction will indicate a return type of Any.

It may also be convenient to define a custom decorators (implements below) for registering __array_function__ implementations.

HANDLED_FUNCTIONS = {}

class MyArray:
    def __array_function__(self, func, types, args, kwargs):
        if func not in HANDLED_FUNCTIONS:
            return NotImplemented
        # Note: this allows subclasses that don't override
        # __array_function__ to handle MyArray objects
        if not all(issubclass(t, MyArray) for t in types):
            return NotImplemented
        return HANDLED_FUNCTIONS[func](*args, **kwargs)

def implements(numpy_function):
    """Register an __array_function__ implementation for MyArray objects."""
    def decorator(func):
        HANDLED_FUNCTIONS[numpy_function] = func
        return func
    return decorator

@implements(np.concatenate)
def concatenate(arrays, axis=0, out=None):
    ...  # implementation of concatenate for MyArray objects

@implements(np.broadcast_to)
def broadcast_to(array, shape):
    ...  # implementation of broadcast_to for MyArray objects

Note that it is not required for __array_function__ implementations to include all of the corresponding NumPy function’s optional arguments (e.g., broadcast_to above omits the irrelevant subok argument). Optional arguments are only passed in to __array_function__ if they were explicitly used in the NumPy function call.

Necessary changes within the NumPy codebase itself

This will require two changes within the NumPy codebase:

  1. A function to inspect available inputs, look for the __array_function__ attribute on those inputs, and call those methods appropriately until one succeeds. This needs to be fast in the common all-NumPy case, and have acceptable performance (no worse than linear time) even if the number of overloaded inputs is large (e.g., as might be the case for np.concatenate).

    This is one additional function of moderate complexity.

  2. Calling this function within all relevant NumPy functions.

    This affects many parts of the NumPy codebase, although with very low complexity.

Finding and calling the right __array_function__

Given a NumPy function, *args and **kwargs inputs, we need to search through *args and **kwargs for all appropriate inputs that might have the __array_function__ attribute. Then we need to select among those possible methods and execute the right one. Negotiating between several possible implementations can be complex.

Finding arguments

Valid arguments may be directly in the *args and **kwargs, such as in the case for np.tensordot(left, right, out=out), or they may be nested within lists or dictionaries, such as in the case of np.concatenate([x, y, z]). This can be problematic for two reasons:

  1. Some functions are given long lists of values, and traversing them might be prohibitively expensive.
  2. Some functions may have arguments that we don’t want to inspect, even if they have the __array_function__ method.

To resolve these issues, NumPy functions should explicitly indicate which of their arguments may be overloaded, and how these arguments should be checked. As a rule, this should include all arguments documented as either array_like or ndarray.

We propose to do so by writing “dispatcher” functions for each overloaded NumPy function:

  • These functions will be called with the exact same arguments that were passed into the NumPy function (i.e., dispatcher(*args, **kwargs)), and should return an iterable of arguments to check for overrides.
  • Dispatcher functions are required to share the exact same positional, optional and keyword-only arguments as their corresponding NumPy functions. Otherwise, valid invocations of a NumPy function could result in an error when calling its dispatcher.
  • Because default values for keyword arguments do not have __array_function__ attributes, by convention we set all default argument values to None. This reduces the likelihood of signatures falling out of sync, and minimizes extraneous information in the dispatcher. The only exception should be cases where the argument value in some way effects dispatching, which should be rare.

An example of the dispatcher for np.concatenate may be instructive:

def _concatenate_dispatcher(arrays, axis=None, out=None):
    for array in arrays:
        yield array
    if out is not None:
        yield out

The concatenate dispatcher is written as generator function, which allows it to potentially include the value of the optional out argument without needing to create a new sequence with the (potentially long) list of objects to be concatenated.

Trying __array_function__ methods until the right one works

Many arguments may implement the __array_function__ protocol. Some of these may decide that, given the available inputs, they are unable to determine the correct result. How do we call the right one? If several are valid then which has precedence?

For the most part, the rules for dispatch with __array_function__ match those for __array_ufunc__ (see NEP-13). In particular:

  • NumPy will gather implementations of __array_function__ from all specified inputs and call them in order: subclasses before superclasses, and otherwise left to right. Note that in some edge cases involving subclasses, this differs slightly from the current behavior of Python.
  • Implementations of __array_function__ indicate that they can handle the operation by returning any value other than NotImplemented.
  • If all __array_function__ methods return NotImplemented, NumPy will raise TypeError.

One deviation from the current behavior of __array_ufunc__ is that NumPy will only call __array_function__ on the first argument of each unique type. This matches Python’s rule for calling reflected methods, and this ensures that checking overloads has acceptable performance even when there are a large number of overloaded arguments. To avoid long-term divergence between these two dispatch protocols, we should also update __array_ufunc__ to match this behavior.

Special handling of numpy.ndarray

The use cases for subclasses with __array_function__ are the same as those with __array_ufunc__, so numpy.ndarray should also define a __array_function__ method mirroring ndarray.__array_ufunc__:

def __array_function__(self, func, types, args, kwargs):
    # Cannot handle items that have __array_function__ other than our own.
    for t in types:
        if (hasattr(t, '__array_function__') and
                t.__array_function__ is not ndarray.__array_function__):
            return NotImplemented

    # Arguments contain no overrides, so we can safely call the
    # overloaded function again.
    return func(*args, **kwargs)

To avoid infinite recursion, the dispatch rules for __array_function__ need also the same special case they have for __array_ufunc__: any arguments with an __array_function__ method that is identical to numpy.ndarray.__array_function__ are not be called as __array_function__ implementations.

Changes within NumPy functions

Given a function defining the above behavior, for now call it implement_array_function, we now need to call that function from within every relevant NumPy function. This is a pervasive change, but of fairly simple and innocuous code that should complete quickly and without effect if no arguments implement the __array_function__ protocol.

In most cases, these functions should written using the array_function_dispatch decorator, which also associates dispatcher functions:

def array_function_dispatch(dispatcher):
    """Wrap a function for dispatch with the __array_function__ protocol."""
    def decorator(implementation):
        @functools.wraps(implementation)
        def public_api(*args, **kwargs):
            relevant_args = dispatcher(*args, **kwargs)
            return implement_array_function(
                implementation, public_api, relevant_args, args, kwargs)
        return public_api
    return decorator

# example usage
def _broadcast_to_dispatcher(array, shape, subok=None):
    return (array,)

@array_function_dispatch(_broadcast_to_dispatcher)
def broadcast_to(array, shape, subok=False):
    ...  # existing definition of np.broadcast_to

Using a decorator is great! We don’t need to change the definitions of existing NumPy functions, and only need to write a few additional lines for the dispatcher function. We could even reuse a single dispatcher for families of functions with the same signature (e.g., sum and prod). For such functions, the largest change could be adding a few lines to the docstring to note which arguments are checked for overloads.

It’s particularly worth calling out the decorator’s use of functools.wraps:

  • This ensures that the wrapped function has the same name and docstring as the wrapped NumPy function.
  • On Python 3, it also ensures that the decorator function copies the original function signature, which is important for introspection based tools such as auto-complete. If we care about preserving function signatures on Python 2, for the short while longer that NumPy supports Python 2.7, we do could do so by adding a vendored dependency on the (single-file, BSD licensed) decorator library.
  • Finally, it ensures that the wrapped function can be pickled.

In a few cases, it would not make sense to use the array_function_dispatch decorator directly, but override implementation in terms of implement_array_function should still be straightforward.

  • Functions written entirely in C (e.g., np.concatenate) can’t use decorators, but they could still use a C equivalent of implement_array_function. If performance is not a concern, they could also be easily wrapped with a small Python wrapper.
  • np.einsum does complicated argument parsing to handle two different function signatures. It would probably be best to avoid the overhead of parsing it twice in the typical case of no overrides.

Fortunately, in each of these cases so far, the functions already has a generic signature of the form *args, **kwargs, which means we don’t need to worry about potential inconsistency between how functions are called and what we pass to __array_function__. (In C, arguments for all Python functions are parsed from a tuple *args and dict **kwargs.) This shouldn’t stop us from writing overrides for functions with non-generic signatures that can’t use the decorator, but we should consider these cases carefully.

Note

The code for array_function_dispatch above has been updated from the original version of this NEP to match the actual implementation in NumPy.

Extensibility

An important virtue of this approach is that it allows for adding new optional arguments to NumPy functions without breaking code that already relies on __array_function__.

This is not a theoretical concern. The implementation of overrides within functions like np.sum() rather than defining a new function capturing *args and **kwargs necessitated some awkward gymnastics to ensure that the new keepdims argument is only passed in cases where it is used, e.g.,

def sum(array, ..., keepdims=np._NoValue):
    kwargs = {}
    if keepdims is not np._NoValue:
        kwargs['keepdims'] = keepdims
    return array.sum(..., **kwargs)

This also makes it possible to add optional arguments to __array_function__ implementations incrementally and only in cases where it makes sense. For example, a library implementing immutable arrays would not be required to explicitly include an unsupported out argument. Doing this properly for all optional arguments is somewhat onerous, e.g.,

def my_sum(array, ..., out=None):
    if out is not None:
        raise TypeError('out argument is not supported')
    ...

We thus avoid encouraging the tempting shortcut of adding catch-all **ignored_kwargs to the signatures of functions called by NumPy, which fails silently for misspelled or ignored arguments.

Performance

Performance is always a concern with NumPy, even though NumPy users have already prioritized usability over pure speed with their choice of the Python language itself. It’s important that this new __array_function__ protocol not impose a significant cost in the typical case of NumPy functions acting on NumPy arrays.

Our microbenchmark results show that a pure Python implementation of the override machinery described above adds roughly 2-3 microseconds of overhead to each NumPy function call without any overloaded arguments. For context, typical NumPy functions on small arrays have a runtime of 1-10 microseconds, mostly determined by what fraction of the function’s logic is written in C. For example, one microsecond is about the difference in speed between the ndarray.sum() method (1.6 us) and numpy.sum() function (2.6 us).

Fortunately, we expect significantly less overhead with a C implementation of implement_array_function, which is where the bulk of the runtime is. This would leave the array_function_dispatch decorator and dispatcher function on their own adding about 0.5 microseconds of overhead, for perhaps ~1 microsecond of overhead in the typical case.

In our view, this level of overhead is reasonable to accept for code written in Python. We’re pretty sure that the vast majority of NumPy users aren’t concerned about performance differences measured in microsecond(s) on NumPy functions, because it’s difficult to do anything in Python in less than a microsecond.

Use outside of NumPy

Nothing about this protocol that is particular to NumPy itself. Should we encourage use of the same __array_function__ protocol third-party libraries for overloading non-NumPy functions, e.g., for making array-implementation generic functionality in SciPy?

This would offer significant advantages (SciPy wouldn’t need to invent its own dispatch system) and no downsides that we can think of, because every function that dispatches with __array_function__ already needs to be explicitly recognized. Libraries like Dask, CuPy, and Autograd already wrap a limited subset of SciPy functionality (e.g., scipy.linalg) similarly to how they wrap NumPy.

If we want to do this, we should expose at least the decorator array_function_dispatch() and possibly also the lower level implement_array_function() as part of NumPy’s public API.

Non-goals

We are aiming for basic strategy that can be relatively mechanistically applied to almost all functions in NumPy’s API in a relatively short period of time, the development cycle of a single NumPy release.

We hope to get both the __array_function__ protocol and all specific overloads right on the first try, but our explicit aim here is to get something that mostly works (and can be iterated upon), rather than to wait for an optimal implementation. The price of moving fast is that for now this protocol should be considered strictly experimental. We reserve the right to change the details of this protocol and how specific NumPy functions use it at any time in the future – even in otherwise bug-fix only releases of NumPy. In practice, once initial issues with __array_function__ are worked out, we will use abbreviated deprecation cycles as short as a single major NumPy release (e.g., as little as four months).

In particular, we don’t plan to write additional NEPs that list all specific functions to overload, with exactly how they should be overloaded. We will leave this up to the discretion of committers on individual pull requests, trusting that they will surface any controversies for discussion by interested parties.

However, we already know several families of functions that should be explicitly exclude from __array_function__. These will need their own protocols:

  • universal functions, which already have their own protocol.
  • array and asarray, because they are explicitly intended for coercion to actual numpy.ndarray object.
  • dispatch for methods of any kind, e.g., methods on np.random.RandomState objects.

We also expect that the mechanism for overriding specific functions that will initially use the __array_function__ protocol can and will change in the future. As a concrete example of how we expect to break behavior in the future, some functions such as np.where are currently not NumPy universal functions, but conceivably could become universal functions in the future. When/if this happens, we will change such overloads from using __array_function__ to the more specialized __array_ufunc__.

Backward compatibility

This proposal does not change existing semantics, except for those arguments that currently have __array_function__ methods, which should be rare.

Alternatives

Specialized protocols

We could (and should) continue to develop protocols like __array_ufunc__ for cohesive subsets of NumPy functionality.

As mentioned above, if this means that some functions that we overload with __array_function__ should switch to a new protocol instead, that is explicitly OK for as long as __array_function__ retains its experimental status.

Switching to a new protocol should use an abbreviated version of NumPy’s normal deprecation cycle:

  • For a single major release, after checking for any new protocols, NumPy should still check for __array_function__ methods that implement the given function. If any argument returns a value other than NotImplemented from __array_function__, a descriptive FutureWarning should be issued.
  • In the next major release, the checks for __array_function__ will be removed.

Separate namespace

A separate namespace for overloaded functions is another possibility, either inside or outside of NumPy.

This has the advantage of alleviating any possible concerns about backwards compatibility and would provide the maximum freedom for quick experimentation. In the long term, it would provide a clean abstraction layer, separating NumPy’s high level API from default implementations on numpy.ndarray objects.

The downsides are that this would require an explicit opt-in from all existing code, e.g., import numpy.api as np, and in the long term would result in the maintainence of two separate NumPy APIs. Also, many functions from numpy itself are already overloaded (but inadequately), so confusion about high vs. low level APIs in NumPy would still persist.

Alternatively, a separate namespace, e.g., numpy.array_only, could be created for a non-overloaded version of NumPy’s high level API, for cases where performance with NumPy arrays is a critical concern. This has most of the same downsides as the separate namespace.

Multiple dispatch

An alternative to our suggestion of the __array_function__ protocol would be implementing NumPy’s core functions as multi-methods. Although one of us wrote a multiple dispatch library for Python, we don’t think this approach makes sense for NumPy in the near term.

The main reason is that NumPy already has a well-proven dispatching mechanism with __array_ufunc__, based on Python’s own dispatching system for arithmetic, and it would be confusing to add another mechanism that works in a very different way. This would also be more invasive change to NumPy itself, which would need to gain a multiple dispatch implementation.

It is possible that multiple dispatch implementation for NumPy’s high level API could make sense in the future. Fortunately, __array_function__ does not preclude this possibility, because it would be straightforward to write a shim for a default __array_function__ implementation in terms of multiple dispatch.

Implementations in terms of a limited core API

The internal implementations of some NumPy functions is extremely simple. For example:

  • np.stack() is implemented in only a few lines of code by combining indexing with np.newaxis, np.concatenate and the shape attribute.
  • np.mean() is implemented internally in terms of np.sum(), np.divide(), .astype() and .shape.

This suggests the possibility of defining a minimal “core” ndarray interface, and relying upon it internally in NumPy to implement the full API. This is an attractive option, because it could significantly reduce the work required for new array implementations.

However, this also comes with several downsides:

  1. The details of how NumPy implements a high-level function in terms of overloaded functions now becomes an implicit part of NumPy’s public API. For example, refactoring stack to use np.block() instead of np.concatenate() internally would now become a breaking change.
  2. Array libraries may prefer to implement high level functions differently than NumPy. For example, a library might prefer to implement a fundamental operations like mean() directly rather than relying on sum() followed by division. More generally, it’s not clear yet what exactly qualifies as core functionality, and figuring this out could be a large project.
  3. We don’t yet have an overloading system for attributes and methods on array objects, e.g., for accessing .dtype and .shape. This should be the subject of a future NEP, but until then we should be reluctant to rely on these properties.

Given these concerns, we think it’s valuable to support explicit overloading of nearly every public function in NumPy’s API. This does not preclude the future possibility of rewriting NumPy functions in terms of simplified core functionality with __array_function__ and a protocol and/or base class for ensuring that arrays expose methods and properties like numpy.ndarray. However, to work well this would require the possibility of implementing some but not all functions with __array_function__, e.g., as described in the next section.

Coercion to a NumPy array as a catch-all fallback

With the current design, classes that implement __array_function__ to overload at least one function implicitly declare an intent to implement the entire NumPy API. It’s not possible to implement only np.concatenate() on a type, but fall back to NumPy’s default behavior of casting with np.asarray() for all other functions.

This could present a backwards compatibility concern that would discourage libraries from adopting __array_function__ in an incremental fashion. For example, currently most numpy functions will implicitly convert pandas.Series objects into NumPy arrays, behavior that assuredly many pandas users rely on. If pandas implemented __array_function__ only for np.concatenate, unrelated NumPy functions like np.nanmean would suddenly break on pandas objects by raising TypeError.

With __array_ufunc__, it’s possible to alleviate this concern by casting all arguments to numpy arrays and re-calling the ufunc, but the heterogeneous function signatures supported by __array_function__ make it impossible to implement this generic fallback behavior for __array_function__.

We could resolve this issue by change the handling of return values in __array_function__ in either of two possible ways:

  1. Change the meaning of all arguments returning NotImplemented to indicate that all arguments should be coerced to NumPy arrays and the operation should be retried. However, many array libraries (e.g., scipy.sparse) really don’t want implicit conversions to NumPy arrays, and often avoid implementing __array__ for exactly this reason. Implicit conversions can result in silent bugs and performance degradation.

    Potentially, we could enable this behavior only for types that implement __array__, which would resolve the most problematic cases like scipy.sparse. But in practice, a large fraction of classes that present a high level API like NumPy arrays already implement __array__. This would preclude reliable use of NumPy’s high level API on these objects.

  2. Use another sentinel value of some sort, e.g., np.NotImplementedButCoercible, to indicate that a class implementing part of NumPy’s higher level array API is coercible as a fallback. This is a more appealing option.

With either approach, we would need to define additional rules for how coercible array arguments are coerced. The only sane rule would be to treat these return values as equivalent to not defining an __array_function__ method at all, which means that NumPy functions would fall-back to their current behavior of coercing all array-like arguments.

It is not yet clear to us yet if we need an optional like NotImplementedButCoercible, so for now we propose to defer this issue. We can always implement np.NotImplementedButCoercible at some later time if it proves critical to the NumPy community in the future. Importantly, we don’t think this will stop critical libraries that desire to implement most of the high level NumPy API from adopting this proposal.

A magic decorator that inspects type annotations

In principle, Python 3 type annotations contain sufficient information to automatically create most dispatcher functions. It would be convenient to use these annotations to dispense with the need for manually writing dispatchers, e.g.,

@array_function_dispatch
def broadcast_to(array: ArrayLike
                 shape: Tuple[int, ...],
                 subok: bool = False):
    ...  # existing definition of np.broadcast_to

This would require some form of automatic code generation, either at compile or import time.

We think this is an interesting possible extension to consider in the future. We don’t think it makes sense to do so now, because code generation involves tradeoffs and NumPy’s experience with type annotations is still quite limited. Even if NumPy was Python 3 only (which will happen sometime in 2019), we aren’t ready to annotate NumPy’s codebase directly yet.

Support for implementation-specific arguments

We could allow __array_function__ implementations to add their own optional keyword arguments by including **ignored_kwargs in dispatcher functions, e.g.,

def _concatenate_dispatcher(arrays, axis=None, out=None, **ignored_kwargs):
    ...  # same implementation of _concatenate_dispatcher as above

Implementation-specific arguments are somewhat common in libraries that otherwise emulate NumPy’s higher level API (e.g., dask.array.sum() adds split_every and tensorflow.reduce_sum() adds name). Supporting them in NumPy would be particularly useful for libraries that implement new high-level array functions on top of NumPy functions, e.g.,

def mean_squared_error(x, y, **kwargs):
    return np.mean((x - y) ** 2, **kwargs)

Otherwise, we would need separate versions of mean_squared_error for each array implementation in order to pass implementation-specific arguments to mean().

We wouldn’t allow adding optional positional arguments, because these are reserved for future use by NumPy itself, but conflicts between keyword arguments should be relatively rare.

However, this flexibility would come with a cost. In particular, it implicitly adds **kwargs to the signature for all wrapped NumPy functions without actually including it (because we use functools.wraps). This means it is unlikely to work well with static analysis tools, which could report invalid arguments. Likewise, there is a price in readability: these optional arguments won’t be included in the docstrings for NumPy functions.

It’s not clear that this tradeoff is worth it, so we propose to leave this out for now. Adding implementation-specific arguments will require using those libraries directly.

Other possible choices for the protocol

The array function __array_function__ includes only two arguments, func and types, that provide information about the context of the function call.

func is part of the protocol because there is no way to avoid it: implementations need to be able to dispatch by matching a function to NumPy’s public API.

types is included because we can compute it almost for free as part of collecting __array_function__ implementations to call in implement_array_function. We also think it will be used by many __array_function__ methods, which otherwise would need to extract this information themselves. It would be equivalently easy to provide single instances of each type, but providing only types seemed cleaner.

Taking this even further, it was suggested that __array_function__ should be a classmethod. We agree that it would be a little cleaner to remove the redundant self argument, but feel that this minor clean-up would not be worth breaking from the precedence of __array_ufunc__.

There are two other arguments that we think might be important to pass to __array_ufunc__ implementations:

  • Access to the non-dispatched implementation (i.e., before wrapping with array_function_dispatch) in ndarray.__array_function__ would allow us to drop special case logic for that method from implement_array_function.
  • Access to the dispatcher function passed into array_function_dispatch() would allow __array_function__ implementations to determine the list of “array-like” arguments in a generic way by calling dispatcher(*args, **kwargs). This could be useful for __array_function__ implementations that dispatch based on the value of an array attribute (e.g., dtype or units) rather than directly on the array type.

We have left these out for now, because we don’t know that they are necessary. If we want to include them in the future, the easiest way to do so would be to update the array_function_dispatch decorator to add them as function attributes.

Callable objects generated at runtime

NumPy has some APIs that define callable objects dynamically, such as vectorize and methods on random.RandomState object. Examples can also be found in other core libraries in the scientific Python stack, e.g., distribution objects in scipy.stats and model objects in scikit-learn. It would be nice to be able to write overloads for such callables, too. This presents a challenge for the __array_function__ protocol, because unlike the case for functions there is no public object in the numpy namespace to pass into the func argument.

We could potentially handle this by establishing an alternative convention for how the func argument could be inspected, e.g., by using func.__self__ to obtain the class object and func.__func__ to return the unbound function object. However, some caution is in order, because this would immesh what are currently implementation details as a permanent features of the interface, such as the fact that vectorize is implemented as a class rather than closure, or whether a method is implemented directly or using a descriptor.

Given the complexity and the limited use cases, we are also deferring on this issue for now, but we are confident that __array_function__ could be expanded to accomodate these use cases in the future if need be.

Discussion

Various alternatives to this proposal were discussed in a few GitHub issues:

  1. pydata/sparse #1
  2. numpy/numpy #11129

Additionally it was the subject of a blogpost. Following this it was discussed at a NumPy developer sprint at the UC Berkeley Institute for Data Science (BIDS).

Detailed discussion of this proposal itself can be found on the the mailing list and relvant pull requests (1, 2, 3)