abiopen fails when chkprim = 0 defined in the input
fekad opened this issue · comments
Adam Fekete commented
It looks like when I try to use non-primitive unit cells abiopen fails to load the output:
abilab.abiopen("al_100_relax/w0/t0/run.abo")
---------------------------------------------------------------------------
ValueError Traceback (most recent call last)
<ipython-input-123-daf00dd3f9ab> in <module>
1 abo = abilab.abiopen("al_100_relax/w0/t0/run.abo")
----> 2 print(abo)
~/.conda/envs/surfascope/lib/python3.8/site-packages/abipy/abio/outputs.py in __str__(self)
451
452 def __str__(self):
--> 453 return self.to_string()
454
455 def to_string(self, verbose=0):
~/.conda/envs/surfascope/lib/python3.8/site-packages/abipy/abio/outputs.py in to_string(self, verbose)
486
487 # Print dataframe with dimensions.
--> 488 df = self.get_dims_spginfo_dataframe(verbose=verbose)
489 from abipy.tools.printing import print_dataframe
490 strio = StringIO()
~/.conda/envs/surfascope/lib/python3.8/site-packages/abipy/abio/outputs.py in get_dims_spginfo_dataframe(self, verbose)
501 Parse the section with the dimensions of the calculation. Return Dataframe.
502 """
--> 503 dims_dataset, spginfo_dataset = self.get_dims_spginfo_dataset(verbose=verbose)
504 rows = []
505 for dtind, dims in dims_dataset.items():
~/.conda/envs/surfascope/lib/python3.8/site-packages/abipy/abio/outputs.py in get_dims_spginfo_dataset(self, verbose)
605
606 dims_dataset[dtindex] = dims = OrderedDict()
--> 607 spginfo_dataset[dtindex] = parse_spgline(line)
608 continue
609
~/.conda/envs/surfascope/lib/python3.8/site-packages/abipy/abio/outputs.py in parse_spgline(line)
571 # Could use regular expressions ...
572 i = line.find("space group")
--> 573 spg_str, brav_str = line[i:].replace("space group", "").split(";")
574 toks = spg_str.split()
575 return {
ValueError: not enough values to unpack (expected 2, got 1)