search

msg-byu / enumlib

Derivative structure enumeration library
MIT License
59 stars 34 forks source link

makeStr.py reading lattice point error #78

Closed googhgoo closed 5 years ago

googhgoo commented 5 years ago

Given a struct_enum.out that goes:

    2 # Number of points in the multilattice
  0.0000000       1.4093000      0.81365852        # d01 d-vector, labels: 0
  0.0000000       0.0000000       1.6273200        # d02 d-vector, labels: 1/2/3

The first lattice point vector is read as [ 0.0, 1.4093000, 0.81365852, 0.0], because the 0 in labels: 0 is also read as a float as well. I think changing line 706 from vec = [float(v) for v in temp.split() if RepresentsFloat(v)] to vec = [float(v) for v in temp.split()[0:3] if RepresentsFloat(v)] fix this issue.

glwhart commented 5 years ago

@googhgoo Are you commenting on pymatgen? There is no python code associated with enumlib. It looks like you are referring to python...

googhgoo commented 5 years ago

This file was in aux_src. Maybe it's just a adhoc code for postprocessing.. but I thought I would leave a comment about it.

glwhart commented 5 years ago

Oh, I forgot about that. A student wrote that and I haven't ever used it. We'll take a look.

wsmorgan commented 5 years ago

This is now fixed in pull request #82.