Use lammps_create_atoms()

[jan-janssen]

No description provided.

[jan-janssen]

@srmnitc I am not sure if we fully implemented this in pylammpsmpi do you use it in calphy?

[jan-janssen]

Be careful this is an evil pull request #666

[samwaseda]

Is it a new functionality offered by LAMMPS?

[coveralls]

Pull Request Test Coverage Report for Build 2584520930

• 0 of 2 (0.0%) changed or added relevant lines in 1 file are covered.
• 1 unchanged line in 1 file lost coverage.
• Overall coverage increased (+0.02%) to 68.633%

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Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
pyiron_atomistics/lammps/interactive.py	0	2	0.0%

Files with Coverage Reduction	New Missed Lines	%
pyiron_atomistics/lammps/interactive.py	1	38.29%

Totals
Change from base Build 2571346632:	0.02%
Covered Lines:	11818
Relevant Lines:	17219

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💛 - Coveralls

[jan-janssen]

Is it a new functionality offered by LAMMPS?

I guess it was introduced in lammps/lammps#2310 - roughly two years ago but it was new to me.

[srmnitc]

@jan-janssen From here, it seems that scatter_atoms can update atom properties after it has been created. So we may want to keep both.

@srmnitc I am not sure if we fully implemented this in pylammpsmpi do you use it in calphy?

No its not used in calphy; the atoms are simply read in with read_data command

[jan-janssen]

@jan-janssen From here, it seems that scatter_atoms can update atom properties after it has been created. So we may want to keep both.

Yes, we still have interactive_positions_setter() that uses scatter to modify the positions, while interactive_structure_setter() updates the whole structure
https://github.com/pyiron/pyiron_atomistics/blob/lammps_create_atoms/pyiron_atomistics/lammps/interactive.py#L83

[srmnitc]

@jan-janssen From here, it seems that scatter_atoms can update atom properties after it has been created. So we may want to keep both.

Yes, we still have interactive_positions_setter() that uses scatter to modify the positions, while interactive_structure_setter() updates the whole structure https://github.com/pyiron/pyiron_atomistics/blob/lammps_create_atoms/pyiron_atomistics/lammps/interactive.py#L83

Thanks for the clarification! Everything looks good to me.

[samwaseda]

If it works why not