-
Notifications
You must be signed in to change notification settings - Fork 152
Closed
Labels
bugSomething isn't workingSomething isn't working
Description
Bug summary
When read ABACUS output calculated by spin-polarized (nspin=2) SCF, error occurs:
>>> dpdata.MultiSystems.from_dir(".","fe*c*/*", fmt='abacus/lcao/scf')
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/data/softwares/miniconda3/envs/deepmd-3b4/lib/python3.11/site-packages/dpdata/system.py", line 1483, in from_dir
LabeledSystem(file_name=target_file, fmt=fmt, type_map=type_map)
File "/data/softwares/miniconda3/envs/deepmd-3b4/lib/python3.11/site-packages/dpdata/system.py", line 202, in __init__
self.from_fmt(
File "/data/softwares/miniconda3/envs/deepmd-3b4/lib/python3.11/site-packages/dpdata/system.py", line 239, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/data/softwares/miniconda3/envs/deepmd-3b4/lib/python3.11/site-packages/dpdata/system.py", line 1233, in from_fmt_obj
self.check_data()
File "/data/softwares/miniconda3/envs/deepmd-3b4/lib/python3.11/site-packages/dpdata/system.py", line 226, in check_data
dd.check(self)
File "/data/softwares/miniconda3/envs/deepmd-3b4/lib/python3.11/site-packages/dpdata/data_type.py", line 119, in check
raise DataError(
dpdata.data_type.DataError: Shape of spins is (1, 396, 1), but expected (1, 396, 3)
dpdata Version
dpdata v0.2.21
Input Files, Running Commands, Error Log, etc.
Steps to Reproduce
By using dpdata.MultiSystems.from_dir(".","fe*c*/*", fmt='abacus/lcao/scf') command or dpdata.LabeledSystem("fe2c/1", fmt='abacus/lcao/scf') command
Further Information, Files, and Links
This issue may related to #718
Metadata
Metadata
Assignees
Labels
bugSomething isn't workingSomething isn't working