Hi Folks,
Dump files have ITEM: ATOMS <column descriptors> it would be a very
nice feature to have similar information in input files, such that scripts
that reads input files can parse columns in sensible ways.
Btw. Excellent work with the molecule command!
By “input files” do you mean data files, read by read_data?
There is an “Atoms” section in those with one line per atom.
Are you asking for a list of column descriptors to also be included,
(though LAMMPS doesn’t need it), so some other parsing program
can process the data file?
Steve
Hi Steve,
I changed the section in doc/read_data.html
Perfect!
There is an "Atoms" section in those with one line per atom.
Are you asking for a list of column descriptors to also be included,
(though LAMMPS doesn't need it), so some other parsing program
can process the data file?
Yes. I have developed a perl module for generating and handling
data and dump files. While it can detect the atom_styles that I
have worked with, I'm certain it will fail for others. Having such a
hint makes the code much more generic.
Simplest fix would be to add a remark when saving a data file e.g.
#ATOMSTYLE <colum descriptors>