ASE-ABACUS cannot recognize the mag angle1 angle2 in STRU file #4203
Description
Describe the bug
It seems that ASE-ABACUS cannot recognize the mag angle1 angle2 case. It should be noticed that the angle1 and angle2 are set in xyz axes but NOT in abc axes.
@1041176461 Please consider adding the support of this case. (I cannot sign up the Gitlab account so I submit issue here....)
(icu) [zhuxd@mu01 angle-read]$ python read-stru.py
/home/zhuxd/Software/anaconda3/envs/icu/lib/python3.10/site-packages/ase/io/abacus.py:776: UserWarning: Non-colinear angle-settings are not yet supported for this interface.
warnings.warn(
Traceback (most recent call last):
File "/home/zhuxd/abacus/LZ/1.hse-AHC/Fe/angle-read/read-stru.py", line 3, in
atoms = read('STRU', format='abacus')
File "/home/zhuxd/Software/anaconda3/envs/icu/lib/python3.10/site-packages/ase/io/formats.py", line 801, in read
return next(_iread(filename, slice(index, None), format, io,
File "/home/zhuxd/Software/anaconda3/envs/icu/lib/python3.10/site-packages/ase/parallel.py", line 285, in new_generator
for result in generator(*args, **kwargs):
File "/home/zhuxd/Software/anaconda3/envs/icu/lib/python3.10/site-packages/ase/io/formats.py", line 868, in _iread
for dct in io.read(fd, *args, **kwargs):
File "/home/zhuxd/Software/anaconda3/envs/icu/lib/python3.10/site-packages/ase/io/formats.py", line 622, in wrap_read_function
yield read(filename, **kwargs)
File "/home/zhuxd/Software/anaconda3/envs/icu/lib/python3.10/site-packages/ase/utils/init.py", line 487, in iofunc
obj = func(fd, *args, **kwargs)
File "/home/zhuxd/Software/anaconda3/envs/icu/lib/python3.10/site-packages/ase/io/abacus.py", line 782, in read_abacus
m_index + 1:m_index + 4].astype(float)
ValueError: could not convert string to float: 'angle1'
Expected behavior
No response
To Reproduce
- write a STRU file like:
ATOMIC_SPECIES
Fe 55.845 Fe.upfLATTICE_CONSTANT
1.889726125457828LATTICE_VECTORS
1.4349959999999999 1.4349959999999999 1.4349959999999999
-1.4349959999999999 1.4349959999999999 1.4349959999999999
-1.4349959999999999 -1.4349959999999999 1.4349959999999999ATOMIC_POSITIONS
DirectFe
0.000
1
0.000000000000 0.000000000000 0.000000000000 1 1 1 mag 2.31 angle1 90 angle2 0
- run python:
from ase.io import read, write
atoms = read('STRU', format='abacus')
print(atoms)
Environment
No response
Additional Context
No response
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