I am aiming to store the CHGNet calculator within the ASE's (Atomic Simulation Environment) SQLite3 database for future use.
However, I'm encountering an error when attempting to retrieve the CHGNet calculator from the database file.
Code snippet
import warnings
warnings.simplefilter(action='ignore', category=FutureWarning)
from chgnet.model import CHGNetCalculator
from ase.build import bulk
from ase.db import connect
from ase.io import read
a = bulk("Si", cubic=True)
a.calc = CHGNetCalculator()
a.get_forces()
con = connect("ref.db")
con.write(a)
# error on this line
b = read("ref.db")
Log output
CHGNet v0.3.0 initialized with 412,525 parameters
CHGNet will run on cuda:0
Traceback (most recent call last):
File "/home/surui/work/chgnet_test/test_ase.py", line 14, in <module>
b = read("ref.db")
^^^^^^^^^^^^^^
File "/home/surui/repo/ase/ase/io/formats.py", line 809, in read
return next(_iread(filename, slice(index, None), format, io,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/surui/repo/ase/ase/parallel.py", line 302, in new_generator
for result in generator(*args, **kwargs):
File "/home/surui/repo/ase/ase/io/formats.py", line 875, in _iread
for dct in io.read(fd, *args, **kwargs):
File "/home/surui/repo/ase/ase/io/db.py", line 26, in read_db
for row in db.select(offset=start, limit=stop - start):
File "/home/surui/repo/ase/ase/parallel.py", line 302, in new_generator
for result in generator(*args, **kwargs):
File "/home/surui/repo/ase/ase/db/core.py", line 519, in select
for row in self._select(keys, cmps, explain=explain,
File "/home/surui/repo/ase/ase/db/sqlite.py", line 706, in _select
yield self._convert_tuple_to_row(tuple(values))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/surui/repo/ase/ase/db/sqlite.py", line 498, in _convert_tuple_to_row
dct['stress'] = deblob(values[20])
^^^^^^^^^^^^^^^^^^
File "/home/surui/repo/ase/ase/db/sqlite.py", line 173, in deblob
array = np.frombuffer(buf, dtype)
^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: buffer size must be a multiple of element size
Code of Conduct
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Email (Optional)
surui1986@gmail.com
Version
v0.3.8
Which OS(es) are you using?
What happened?
I am aiming to store the CHGNet calculator within the ASE's (Atomic Simulation Environment) SQLite3 database for future use. However, I'm encountering an error when attempting to retrieve the CHGNet calculator from the database file.
Code snippet
Log output
Code of Conduct