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import json
from collections.abc import Mapping, MutableMapping
from contextlib import contextmanager
from pathlib import Path
from ase.io.jsonio import encode as encode_json
from ase.io.jsonio import read_json, write_json
from ase.io.ulm import InvalidULMFileError, NDArrayReader, Writer, ulmopen
from ase.parallel import world
from ase.utils import opencew
def missing(key):
raise KeyError(key)
class Locked(Exception):
pass
# Note:
#
# The communicator handling is a complete hack.
# We should entirely remove communicators from these objects.
# (Actually: opencew() should not know about communicators.)
# Then the caller is responsible for handling parallelism,
# which makes life simpler for both the caller and us!
#
# Also, things like clean()/__del__ are not correctly implemented
# in parallel. The reason why it currently "works" is that
# we don't call those functions from Vibrations etc., or they do so
# only for rank==0.
class JSONBackend:
extension = '.json'
DecodeError = json.decoder.JSONDecodeError
@staticmethod
def open_for_writing(path, comm):
return opencew(path, world=comm)
@staticmethod
def read(fname):
return read_json(fname, always_array=False)
@staticmethod
def open_and_write(target, data, comm):
if comm.rank == 0:
write_json(target, data)
@staticmethod
def write(fd, value):
fd.write(encode_json(value).encode('utf-8'))
@classmethod
def dump_cache(cls, path, dct, comm):
return CombinedJSONCache.dump_cache(path, dct, comm)
@classmethod
def create_multifile_cache(cls, directory, comm):
return MultiFileJSONCache(directory, comm=comm)
class ULMBackend:
extension = '.ulm'
DecodeError = InvalidULMFileError
@staticmethod
def open_for_writing(path, comm):
fd = opencew(path, world=comm)
if fd is not None:
return Writer(fd, 'w', '')
@staticmethod
def read(fname):
with ulmopen(fname, 'r') as r:
data = r._data['cache']
if isinstance(data, NDArrayReader):
return data.read()
return data
@staticmethod
def open_and_write(target, data, comm):
if comm.rank == 0:
with ulmopen(target, 'w') as w:
w.write('cache', data)
@staticmethod
def write(fd, value):
fd.write('cache', value)
@classmethod
def dump_cache(cls, path, dct, comm):
return CombinedULMCache.dump_cache(path, dct, comm)
@classmethod
def create_multifile_cache(cls, directory, comm):
return MultiFileULMCache(directory, comm=comm)
class CacheLock:
def __init__(self, fd, key, backend):
self.fd = fd
self.key = key
self.backend = backend
def save(self, value):
try:
self.backend.write(self.fd, value)
except Exception as ex:
raise RuntimeError(f'Failed to save {value} to cache') from ex
finally:
self.fd.close()
class _MultiFileCacheTemplate(MutableMapping):
writable = True
def __init__(self, directory, comm=world):
self.directory = Path(directory)
self.comm = comm
def _filename(self, key):
return self.directory / (f'cache.{key}' + self.backend.extension)
def _glob(self):
return self.directory.glob('cache.*' + self.backend.extension)
def __iter__(self):
for path in self._glob():
cache, key = path.stem.split('.', 1)
if cache != 'cache':
continue
yield key
def __len__(self):
# Very inefficient this, but not a big usecase.
return len(list(self._glob()))
@contextmanager
def lock(self, key):
if self.comm.rank == 0:
self.directory.mkdir(exist_ok=True, parents=True)
path = self._filename(key)
fd = self.backend.open_for_writing(path, self.comm)
try:
if fd is None:
yield None
else:
yield CacheLock(fd, key, self.backend)
finally:
if fd is not None:
fd.close()
def __setitem__(self, key, value):
with self.lock(key) as handle:
if handle is None:
raise Locked(key)
handle.save(value)
def __getitem__(self, key):
path = self._filename(key)
try:
return self.backend.read(path)
except FileNotFoundError:
missing(key)
except self.backend.DecodeError:
# May be partially written, which typically means empty
# because the file was locked with exclusive-write-open.
#
# Since we decide what keys we have based on which files exist,
# we are obligated to return a value for this case too.
# So we return None.
return None
def __delitem__(self, key):
try:
self._filename(key).unlink()
except FileNotFoundError:
missing(key)
def combine(self):
cache = self.backend.dump_cache(self.directory, dict(self),
comm=self.comm)
assert set(cache) == set(self)
self.clear()
assert len(self) == 0
return cache
def split(self):
return self
def filecount(self):
return len(self)
def strip_empties(self):
empties = [key for key, value in self.items() if value is None]
for key in empties:
del self[key]
return len(empties)
class _CombinedCacheTemplate(Mapping):
writable = False
def __init__(self, directory, dct, comm=world):
self.directory = Path(directory)
self._dct = dict(dct)
self.comm = comm
def filecount(self):
return int(self._filename.is_file())
@property
def _filename(self):
return self.directory / ('combined' + self.backend.extension)
def __len__(self):
return len(self._dct)
def __iter__(self):
return iter(self._dct)
def __getitem__(self, index):
return self._dct[index]
def _dump(self):
target = self._filename
if target.exists():
raise RuntimeError(f'Already exists: {target}')
self.directory.mkdir(exist_ok=True, parents=True)
self.backend.open_and_write(target, self._dct, comm=self.comm)
@classmethod
def dump_cache(cls, path, dct, comm=world):
cache = cls(path, dct, comm=comm)
cache._dump()
return cache
@classmethod
def load(cls, path, comm):
# XXX Very hacky this one
cache = cls(path, {}, comm=comm)
dct = cls.backend.read(cache._filename)
cache._dct.update(dct)
return cache
def clear(self):
self._filename.unlink()
self._dct.clear()
def combine(self):
return self
def split(self):
cache = self.backend.create_multifile_cache(self.directory,
comm=self.comm)
assert len(cache) == 0
cache.update(self)
assert set(cache) == set(self)
self.clear()
return cache
class MultiFileJSONCache(_MultiFileCacheTemplate):
backend = JSONBackend()
class MultiFileULMCache(_MultiFileCacheTemplate):
backend = ULMBackend()
class CombinedJSONCache(_CombinedCacheTemplate):
backend = JSONBackend()
class CombinedULMCache(_CombinedCacheTemplate):
backend = ULMBackend()
def get_json_cache(directory, comm=world):
try:
return CombinedJSONCache.load(directory, comm=comm)
except FileNotFoundError:
return MultiFileJSONCache(directory, comm=comm)
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