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It seems that the new version of the ASE-ABACUS interface doesn't support reading output files from the older version of ABACUS. This leads to an IndexError during the reading process.
atoms = read("running_relax.log", format='abacus-out')
File "D:\Softwares\Anaconda3\lib\site-packages\ase\io\formats.py", line 806, inreadreturn next(_iread(filename, slice(index, None), format, io,
File "D:\Softwares\Anaconda3\lib\site-packages\ase\parallel.py", line 302, in new_generator
forresultin generator(*args, **kwargs):
File "D:\Softwares\Anaconda3\lib\site-packages\ase\io\formats.py", line 872, in _iread
fordctin io.read(fd, *args, **kwargs):
File "D:\Softwares\Anaconda3\lib\site-packages\ase\io\formats.py", line 630, in wrap_read_function
yield from read(filename, index, **kwargs)
File "D:\Softwares\Anaconda3\lib\site-packages\ase\utils\__init__.py", line 577, in iofunc
obj = func(fd, *args, **kwargs)
File "D:\Softwares\Anaconda3\lib\site-packages\ase\io\abacus.py", line 2040, in read_abacus_out
chunks = _get_abacus_chunks(fd, index, non_convergence_ok)
File "D:\Softwares\Anaconda3\lib\site-packages\ase\utils\__init__.py", line 577, in iofunc
obj = func(fd, *args, **kwargs)
File "D:\Softwares\Anaconda3\lib\site-packages\ase\io\abacus.py", line 2025, in _get_abacus_chunks
final_chunk = AbacusOutCalcChunk(calc_contents, header_chunk, -1)
File "D:\Softwares\Anaconda3\lib\site-packages\ase\io\abacus.py", line 1263, in __init__
self._header = header.header_summary
File "D:\Softwares\Anaconda3\lib\site-packages\ase\utils\__init__.py", line 678, in getter
cache[name] = meth(self)
File "D:\Softwares\Anaconda3\lib\site-packages\ase\io\abacus.py", line 1230, in header_summary
"initial_atoms": self.initial_atoms,
File "D:\Softwares\Anaconda3\lib\site-packages\ase\utils\__init__.py", line 678, in getter
cache[name] = meth(self)
File "D:\Softwares\Anaconda3\lib\site-packages\ase\io\abacus.py", line 1095, in initial_atoms
labels, positions, mag, vel = self.initial_site
File "D:\Softwares\Anaconda3\lib\site-packages\ase\utils\__init__.py", line 678, in getter
cache[name] = meth(self)
File "D:\Softwares\Anaconda3\lib\site-packages\ase\io\abacus.py", line 1089, in initial_site
returnparse_block(self._parse_site()[0])
IndexError: list index out of range
Is there any fast method to fix this? Or I can just use a newer version of ABACUS to perform SCF calculation, or use an older version of ASE-ABACUS.
I believe it would be more robust if ASE-ABACUS could read from a JSON file generated by RapidJSON.
Expected behavior
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The text was updated successfully, but these errors were encountered:
Describe the bug
I am trying to read the results obtained from
ABACUS-3.7.1
using the latest ASE-ABACUS interface:It seems that the new version of the ASE-ABACUS interface doesn't support reading output files from the older version of ABACUS. This leads to an
IndexError
during the reading process.Is there any fast method to fix this? Or I can just use a newer version of ABACUS to perform SCF calculation, or use an older version of ASE-ABACUS.
I believe it would be more robust if ASE-ABACUS could read from a JSON file generated by RapidJSON.
Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
The text was updated successfully, but these errors were encountered: