Read xyz file made by ConformerEnsemble class.

[Yujikaiya]

Hi,
The xyz file made by ConformerEnsemble class cannot be open by read_xyz method.
Here is the codes

from morfeus.conformer import ConformerEnsemble
from morfeus import read_xyz
ce = ConformerEnsemble.from_rdkit("CCCO", optimize="MMFF94")
ce.prune_rmsd()
ce.sort()
ce.write_xyz("conformers.xyz")
read_xyz("conformers.xyz")

It is possible to read if using option separate = True.

ce.write_xyz("conformers.xyz", separate=True)
read_xyz("conformers_1.xyz")

Is it possible to save conformers file which can be opened by read_xyz methods??

[kjelljorner]

Thanks for highlighting this bug. I could confirm it on my end, the reason being that an extra end of line was written after each structure in the multi-structure xyz file. I have now pushed the bug fix and it should already be available via pypi. Might take some further time before the conda package is updated (should be automatic).

[Yujikaiya]

Thank you very much for fixing!!

[kjelljorner]

Version has now been updated on conda-forge!