abinit / abipy

Open-source library for analyzing the results produced by ABINIT

Home Page:http://abinit.github.io/abipy

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abiopen fails when chkprim = 0 defined in the input

fekad opened this issue · comments

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)