schrodinger.application.matsci.cache module¶

Module with functions related to caching.

class schrodinger.application.matsci.cache.CacheInfo(hit, miss, maxsize, currsize)¶

Bases: tuple

__contains__(key, /)¶: Return key in self.

__len__()¶: Return len(self).

count(value, /)¶: Return number of occurrences of value.

currsize¶: Alias for field number 3

hit¶: Alias for field number 0

index(value, start=0, stop=9223372036854775807, /)¶

Return first index of value.

Raises ValueError if the value is not present.

maxsize¶: Alias for field number 2

miss¶: Alias for field number 1

class schrodinger.application.matsci.cache.readonly_cached_property(func)¶

Bases: functools.cached_property

A cached property that cannot be set or deleted

__init__(func)¶

class schrodinger.application.matsci.cache.frozenset_cached_property(func)¶

Bases: functools.cached_property

A cached property that automatically converts the property into a frozenset. Useful for ensuring that a set property is immutable.

__init__(func)¶

schrodinger.application.matsci.cache.get_bound_cache(bound_func)¶

Gets the bound cache data associate with the bound method

Parameters: bound_func (function) – The bound function
Returns: Cache data associated with the bound method
Return type: BaseCacheData

class schrodinger.application.matsci.cache.BaseCacheData(maxsize=10000, *args, **kwargs)¶

Bases: collections.OrderedDict

Base limited size dictionary used for storing data

__init__(maxsize=10000, *args, **kwargs)¶

Constructs a new BaseCacheData

Parameters: maxsize (int) – The maxsize for the dictionary. The base class does not enforce the maxsize. The subclass needs to implement the size-limiting behavior.

property info¶

Get the cache data usage information

Return type: CacheInfo
Returns: Information for cache data usage

clear()¶: Clears the cache data

__contains__(key, /)¶: True if the dictionary has the specified key, else False.

__len__()¶: Return len(self).

copy() → a shallow copy of od¶

fromkeys(value=None)¶: Create a new ordered dictionary with keys from iterable and values set to value.

get(key, default=None, /)¶: Return the value for key if key is in the dictionary, else default.

items() → a set-like object providing a view on D’s items¶

keys() → a set-like object providing a view on D’s keys¶

move_to_end(key, last=True)¶

Move an existing element to the end (or beginning if last is false).

Raise KeyError if the element does not exist.

pop(k[, d]) → v, remove specified key and return the corresponding¶: value. If key is not found, d is returned if given, otherwise KeyError is raised.

popitem(last=True)¶

Remove and return a (key, value) pair from the dictionary.

Pairs are returned in LIFO order if last is true or FIFO order if false.

setdefault(key, default=None)¶

Insert key with a value of default if key is not in the dictionary.

Return the value for key if key is in the dictionary, else default.

update([E, ]**F) → None. Update D from dict/iterable E and F.¶: If E is present and has a .keys() method, then does: for k in E: D[k] = E[k] If E is present and lacks a .keys() method, then does: for k, v in E: D[k] = v In either case, this is followed by: for k in F: D[k] = F[k]

values() → an object providing a view on D’s values¶

class schrodinger.application.matsci.cache.LRUCacheData(maxsize=10000, *args, **kwargs)¶

Bases: schrodinger.application.matsci.cache.BaseCacheData

Limited size dictionary where least-recently-accessed key in is removed first when the maxsize is reached

__contains__(key, /)¶: True if the dictionary has the specified key, else False.

__init__(maxsize=10000, *args, **kwargs)¶

Constructs a new BaseCacheData

Parameters: maxsize (int) – The maxsize for the dictionary. The base class does not enforce the maxsize. The subclass needs to implement the size-limiting behavior.

__len__()¶: Return len(self).

clear()¶: Clears the cache data

copy() → a shallow copy of od¶

fromkeys(value=None)¶: Create a new ordered dictionary with keys from iterable and values set to value.

get(key, default=None, /)¶: Return the value for key if key is in the dictionary, else default.

property info¶

Get the cache data usage information

Return type: CacheInfo
Returns: Information for cache data usage

items() → a set-like object providing a view on D’s items¶

keys() → a set-like object providing a view on D’s keys¶

move_to_end(key, last=True)¶

Move an existing element to the end (or beginning if last is false).

Raise KeyError if the element does not exist.

pop(k[, d]) → v, remove specified key and return the corresponding¶: value. If key is not found, d is returned if given, otherwise KeyError is raised.

popitem(last=True)¶

Remove and return a (key, value) pair from the dictionary.

Pairs are returned in LIFO order if last is true or FIFO order if false.

setdefault(key, default=None)¶

Insert key with a value of default if key is not in the dictionary.

Return the value for key if key is in the dictionary, else default.

update([E, ]**F) → None. Update D from dict/iterable E and F.¶: If E is present and has a .keys() method, then does: for k in E: D[k] = E[k] If E is present and lacks a .keys() method, then does: for k, v in E: D[k] = v In either case, this is followed by: for k in F: D[k] = F[k]

values() → an object providing a view on D’s values¶

class schrodinger.application.matsci.cache.FIFOCacheData(maxsize=10000, *args, **kwargs)¶

Bases: schrodinger.application.matsci.cache.BaseCacheData

Limited size dictionary where first key in is removed first when the maxsize is reached

__contains__(key, /)¶: True if the dictionary has the specified key, else False.

__init__(maxsize=10000, *args, **kwargs)¶

Constructs a new BaseCacheData

Parameters: maxsize (int) – The maxsize for the dictionary. The base class does not enforce the maxsize. The subclass needs to implement the size-limiting behavior.

__len__()¶: Return len(self).

clear()¶: Clears the cache data

copy() → a shallow copy of od¶

fromkeys(value=None)¶: Create a new ordered dictionary with keys from iterable and values set to value.

get(key, default=None, /)¶: Return the value for key if key is in the dictionary, else default.

property info¶

Get the cache data usage information

Return type: CacheInfo
Returns: Information for cache data usage

items() → a set-like object providing a view on D’s items¶

keys() → a set-like object providing a view on D’s keys¶

move_to_end(key, last=True)¶

Move an existing element to the end (or beginning if last is false).

Raise KeyError if the element does not exist.

pop(k[, d]) → v, remove specified key and return the corresponding¶: value. If key is not found, d is returned if given, otherwise KeyError is raised.

popitem(last=True)¶

Remove and return a (key, value) pair from the dictionary.

Pairs are returned in LIFO order if last is true or FIFO order if false.

setdefault(key, default=None)¶

Insert key with a value of default if key is not in the dictionary.

Return the value for key if key is in the dictionary, else default.

update([E, ]**F) → None. Update D from dict/iterable E and F.¶: If E is present and has a .keys() method, then does: for k in E: D[k] = E[k] If E is present and lacks a .keys() method, then does: for k, v in E: D[k] = v In either case, this is followed by: for k in F: D[k] = F[k]

values() → an object providing a view on D’s values¶

schrodinger.application.matsci.cache.memoized_method(cache_type=<class 'schrodinger.application.matsci.cache.FIFOCacheData'>, maxsize=10000)¶

Decorator for class methods that have weak reference to the self. This is a replacement for functools.lru_cache that works for class methods but not functions. Note like functools.lru_cache the values for the arguments of the method should be hashable.

Parameters

cache_type (BaseCacheData) – The cache data type
maxsize (int) – The maximum size of the cache