Lammps-step

Latest version: v2024.3.22

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2023.8.21

* The size of the x-axes of the trajectory graphs were wrong, often much too large,
compressing the actual data near the beginning of the graph.
* Fixed an issue with systems with no non-bonds.

2023.6.17

* Avoided using centroid/stress/atom for heat flux in standard NVE, NVT, ... dynamics
with Class 2 forcefield.
* Added option to not use centroid/stress/atom for any forcefield.

2023.6.16

* centroid/stress/atom does not work with Class 2 forcefields, so don't use for PCFF.

2023.5.29

* Added trajectory panel to support diffusion, viscosity and simple thermal
conductivity.
* Added support for separate GPU versions of LAMMPS.
* Added support for command-line arguments to LAMMPS, mainly used for accelerators.
* Added support for using modules.

2023.4.24

* Internal changes to support thermal conductivity with its embedded flowchart.
* Added the heat flux substep.
* Now delete output and reference files when rerunning, so the output is clean.
* Internal changes to support running LAMMPS from a Python driver.
* Corrected units of properties returned from LAMMPS when e.g. metal units used.
* Added support for Buckingham potentials
* Fixed issues with and cleaned up the use of hybrid types for bonds, angles, ....
* Fixed issues with the alignment of some of the widgets in the GUI.

2023.4.9

* Importing pymbar timeseries writes a warning to the terminal about its proper
usage. SEAMM already handles the warned case, so the message is simply confusing to
users and hence this release hides it.

2023.4.6 -- Better forcefield handling.
* Added correct molecule numbers for valence forcefields.
* Correctly handle ReaxFF from OpenKim
* Updated for some minor changes in OpenKim

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