def register(self, component):
# in case it gets overwritten!
self.location = Path(self.location)
cache_config = component.context.get("cache", "no") # default to off
if cache_config:
key = f"{component.kind}/{component.get_hash()}"
cache_kind, cache_inner = parse_config(
cache_config, shortcut_ok=True
)
if cache_kind == "no":
return NoCache()
elif cache_kind == "disk":
if "location" in cache_inner:
cache_inner["location"] = Path(cache_inner["location"]) / key
else:
cache_inner["location"] = self.location / key
cache = DiskCache(**cache_inner)
self.caches.append((str(component), key, cache))
else:
raise NotImplementedError(
f"Currently, only 'disk' type caches are supported. Not {cache_config}."
)
return cache
else:
return None
def _to_weightf(weightf, acc):
if weightf == "unity":
return {"function": "unity", "cutoff": acc}
else:
kind, inner = parse_config(weightf)
assert kind == "exp"
return {"function": "exp", "cutoff": acc, "scale": inner["ls"]}
def test_catches_exceptions(self):
pool = EvaluationPool(
max_workers=4,
evaluator_config={"mock_eval": {}},
caught_exceptions=(ValueError, ),
)
future = pool.schedule("raise")
result = pool.finish(future)
state, inner = parse_config(result)
self.assertEqual(state, "error")
self.assertEqual(inner["error"], "ValueError")
self.assertEqual(inner["error_text"], "Hello!")
self.assertTrue("traceback" in inner)
# is the same found in the cache?
state2, inner2 = pool.evals[future.eid]
self.assertEqual(state2, "error")
self.assertEqual(inner2, inner)
# what if we do it again?
future = pool.schedule("raise")
result = pool.finish(future)
state3, inner3 = pool.evals[future.eid]
self.assertEqual(state3, "error")
self.assertEqual(inner3, inner)
pool.shutdown()
def test_catches_timeout_exceptions(self):
# this is a separate case because this exception
# is raised at a slighly different location!
pool = EvaluationPool(
max_workers=4,
evaluator_config={"mock_eval": {}},
caught_exceptions=(TimeoutError, ),
trial_timeout=0.01,
)
future = pool.schedule("wait")
result = pool.finish(future)
state, inner = parse_config(result)
self.assertEqual(state, "error")
self.assertEqual(inner["error"], "TimeoutError")
self.assertTrue("traceback" in inner)
# is the same found in the cache?
state2, inner2 = pool.evals[future.eid]
self.assertEqual(state2, "error")
self.assertEqual(inner2, inner)
# what if we do it again?
future = pool.schedule("wait")
result = pool.finish(future)
state3, inner3 = pool.evals[future.eid]
self.assertEqual(state3, "error")
self.assertEqual(inner3, inner)
pool.shutdown()
def make_params(sfs):
g2_params = []
g4_params = []
for sf in sfs:
kind, inner = parse_config(sf)
if kind == "rad":
g2_params.append([inner["eta"], inner["mu"]])
elif kind == "ang":
g4_params.append([inner["eta"], inner["zeta"], inner["lambd"]])
else:
raise ValueError(
f"ACSF kind {kind} is not yet implemented. (Allowed: rad and ang.)"
)
if len(g2_params) == 0:
g2_params = None
else:
g2_params = np.array(g2_params)
if len(g4_params) == 0:
g4_params = None
else:
g4_params = np.array(g4_params)
return g2_params, g4_params
def normalize_universal_sfs(sfs):
result = []
count_rad = 0
count_ang = 0
for sf in sfs:
if sf is not None:
kind, inner = parse_config(sf)
if kind == "rad":
result.append(sf)
count_rad += 1
elif kind == "ang":
result.append(sf)
count_ang += 1
elif kind in schemes:
generated, tmp_rad, tmp_ang = schemes[kind](**inner)
result.extend(generated)
count_rad += tmp_rad
count_ang += tmp_ang
else:
raise ValueError(
f"Don't know how to deal with universal symmetry function config {sf}."
)
return result, count_rad, count_ang
def replay(self, tape):
for record in tape:
action, payload = parse_config(record)
if action == "suggest":
self.replay_suggest(payload)
if action == "submit":
self.replay_submit(payload)
def replay_submit(self, payload):
tid = payload["tid"]
result = payload["result"]
self.submit(tid, result)
# refilling the evals...! (since the pool can't do it)
state, outcome = parse_config(result)
eid = compute_hash(outcome["suggestion"])
self.evals.submit_result(eid, result)
def _to_weightf(config):
"""Translate to qmmlpack weightf format."""
if isinstance(config, str):
return config
else:
kind, inner = parse_config(config)
return (kind, (inner["ls"], ))
def _from_config(config, classes={}, **kwargs):
if isinstance(config, Configurable):
# did we accidentally pass an already instantiated object?
return config
else:
kind, inner = parse_config(config)
if kind in classes:
return classes[kind].from_config(inner, **kwargs)
else:
raise ValueError(
f"Cannot find class with name {kind} in registry.")
def normalize_elemental_sfs(sfs):
result = []
for sf in sfs:
if sf is not None:
kind, inner = parse_config(sf)
if kind in ["rad", "ang"]:
result.append(sf)
else:
raise ValueError(
f"Don't know how to deal with elemental symmetry function config {sf}."
)
return result
def check_result(result):
"""Enforce the run-internal result format."""
state, outcome = parse_config(result)
if state not in ["error", "ok"]:
raise ValueError(f"Received a result with invalid state={state}.")
if state == ["ok"]:
if "loss" not in outcome:
raise ValueError(f"Results with status 'ok' must contain a loss.")
if "suggestion" not in outcome:
raise ValueError(f"Results with status 'ok' must contain a suggestion dict.")
return state, outcome
def __init__(self, elems, cutoff, sfs=[], stratify=True, context={}):
super().__init__(context=context)
sfs_with_cutoff = []
for sf in sfs:
kind, inner = parse_config(sf)
inner["cutoff"] = cutoff
sfs_with_cutoff.append({kind: inner})
self.runner_config = prepare_config(elems=elems,
elemental=[],
universal=sfs_with_cutoff)
self.config = {
"elems": elems,
"sfs": sfs,
"cutoff": cutoff,
"stratify": stratify
}
def test_parse_valid_config(self):
valid = {"a": {"b": 3}}
kind, config = parse_config(valid)
self.assertEqual(kind, "a")
self.assertEqual(config, {"b": 3})
def run_wait():
future = pool.schedule("wait")
result = pool.finish(future)
state, inner = parse_config(result)
def test_parse_valid_config_with_shortcut_ok(self):
valid = "test"
kind, config = parse_config(valid, shortcut_ok=True)
self.assertEqual(kind, "test")
self.assertEqual(config, {})
def test_parse_invalid_config(self):
with self.assertRaises(ValueError):
invalid = {3: {"b": 3}, "b": 3}
parse_config(invalid)
def test_parse_invalid_config_with_shortcut_ok(self):
with self.assertRaises(ValueError):
invalid = {3: {"b": 3}, "b": 3}
parse_config(invalid, shortcut_ok=True)
def submit_result(self, key, result):
state, outcome = parse_config(result)
self.submit(key, state, outcome)