test.py doesn't work if pythonic_index=True

mcocdawc / chemcoord

A python module for manipulating cartesian and internal coordinates.

GNU Lesser General Public License v3.0

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test.py doesn't work if pythonic_index=True #12

Closed sgill2 closed 7 years ago

sgill2 commented 7 years ago

If the test.py is included to read using pythonic_index=True, for instance:

    molecule1 = cc.read(molecule_in, filetype='xyz', pythonic_index=True)

the first test case fails.

MIL-53.xyz: transformation didn't work
Cd-S-lattice.xyz: transformation worked

I'm not too sure why this is at the moment.

sgill2 commented 7 years ago

I still don't know what the exact issue is, but I also tried changing a few different starting indices using the code from #11. It seems like only starting with the index at 1 works, starting at any other index gives causes the same failure of the MIL-53.xyz case.