Add read_xyz
and write_xyz
functions
#18
Labels
enhancement
New feature or request
good first issue
Good for newcomers
help wanted
Extra attention is needed
xyz
file format is quite commonly used in quantum chemistry calculations and many molecule visualization programs like Avogadro.The
read_xyz
function should take care of the case with multiple structures. I suggest usemodel_id
as the column name.It will be better if the comment line can be parsed as well. Check this page for hints to parse that line. Grouping this line and the number of atoms into a new DataFrame should be okay.
model_id
should be used as well if multiple structures are in the file.The text was updated successfully, but these errors were encountered: