Lammps-step

Latest version: v2025.3.17.1

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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

2023.2.6

* Added handling of the OPLS-AA forcefield
* Moved documentation to new MolSSI theme and diátaxis layout
* Cleaned up internale dependencies and workflows for GitHub

2022.10.31

Properties with commas in their name in data/properties.csv need to have quotes to
protect the property name!

2022.10.27

* Added properties to be saved in the database.
* Updated calls to `pymbar` because the names of methods were changed.
* Add the missing references for `pymbar`

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