def add_relaxed_step(self, a, find_neighbors=None,
perform_parametrization=None):
""" After a candidate is relaxed it must be marked
as such. As well add the possible neighbor list
and parametrization parameters to screen
candidates before relaxation (default not in use) """
# test that raw_score can be extracted
try:
a.info['key_value_pairs']['raw_score']
except KeyError:
print("raw_score not put in atoms.info['key_value_pairs']")
gaid = a.info['confid']
if 'generation' not in a.info['key_value_pairs']:
g = self.get_generation_number()
a.info['key_value_pairs']['generation'] = g
if find_neighbors is not None:
set_neighbor_list(a, find_neighbors(a))
if perform_parametrization is not None:
set_parametrization(a, perform_parametrization(a))
relax_id = self.c.write(a, gaid=gaid, relaxed=1,
key_value_pairs=a.info['key_value_pairs'],
data=a.info['data'])
a.info['relax_id'] = relax_id
def add_relaxed_step(self,
a,
find_neighbors=None,
perform_parametrization=None):
"""After a candidate is relaxed it must be marked
as such. Use this function if the candidate has already been in the
database in an unrelaxed version, i.e. add_unrelaxed_candidate has
been used.
Neighbor list and parametrization parameters to screen
candidates before relaxation can be added. Default is not to use.
"""
# test that raw_score can be extracted
err_msg = "raw_score not put in atoms.info['key_value_pairs']"
assert 'raw_score' in a.info['key_value_pairs'], err_msg
# confid has already been set in add_unrelaxed_candidate
gaid = a.info['confid']
if 'generation' not in a.info['key_value_pairs']:
g = self.get_generation_number()
a.info['key_value_pairs']['generation'] = g
if find_neighbors is not None:
set_neighbor_list(a, find_neighbors(a))
if perform_parametrization is not None:
set_parametrization(a, perform_parametrization(a))
relax_id = self.c.write(a,
relaxed=1,
gaid=gaid,
key_value_pairs=a.info['key_value_pairs'],
data=a.info['data'])
a.info['relax_id'] = relax_id
def add_relaxed_candidate(self,
a,
find_neighbors=None,
perform_parametrization=None):
"""After a candidate is relaxed it must be marked
as such. Use this function if the candidate has *not* been in the
database in an unrelaxed version, i.e. add_unrelaxed_candidate has
*not* been used.
Neighbor list and parametrization parameters to screen
candidates before relaxation can be added. Default is not to use.
"""
test_raw_score(a)
if 'generation' not in a.info['key_value_pairs']:
g = self.get_generation_number()
a.info['key_value_pairs']['generation'] = g
if find_neighbors is not None:
set_neighbor_list(a, find_neighbors(a))
if perform_parametrization is not None:
set_parametrization(a, perform_parametrization(a))
relax_id = self.c.write(a,
relaxed=1,
key_value_pairs=a.info['key_value_pairs'],
data=a.info['data'])
self.c.update(relax_id, gaid=relax_id)
a.info['confid'] = relax_id
a.info['relax_id'] = relax_id
def add_relaxed_step(self,
a,
find_neighbors=None,
perform_parametrization=None):
""" After a candidate is relaxed it must be marked
as such. As well add the possible neighbor list
and parametrization parameters to screen
candidates before relaxation (default not in use) """
# test that raw_score can be extracted
try:
a.info['key_value_pairs']['raw_score']
except KeyError:
print("raw_score not put in atoms.info['key_value_pairs']")
gaid = a.info['confid']
if 'generation' not in a.info['key_value_pairs']:
g = self.get_generation_number()
a.info['key_value_pairs']['generation'] = g
if find_neighbors is not None:
set_neighbor_list(a, find_neighbors(a))
if perform_parametrization is not None:
set_parametrization(a, perform_parametrization(a))
relax_id = self.c.write(a,
gaid=gaid,
relaxed=1,
key_value_pairs=a.info['key_value_pairs'],
data=a.info['data'])
a.info['relax_id'] = relax_id
