lammps-step 2022.10.27

A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.

SEAMM LAMMPS Plug-in

A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.

This plug-in provides a graphical user interface (GUI) for setting up complex simulations using LAMMPS. It uses a sub-flowchart that provides steps such as constant pressure and temperature (NPT) dynamics which give access to the functionality in LAMMPS in a more consistent and understandable way than the inscrutable fixes that LAMMPS uses.

These sub-flowcharts mirror the main flowchart in form and function and can use the same variables such as temperature and pressure that are accessible anywhere in the flowcharts. This allows “programming” a LAMMPS workflow in the same familiar way that SEAMM uses to represent the overall workflow.

• Free software: BSD license

• Documentation: https://molssi-seamm.github.io/lammps_step/index.html

• Code: https://github.com/molssi-seamm/lammps_step

Features

• Use of any forcefield supported by the forcefield plug-in:

  • PCFF

  • OpenKIM: EAM, MEAM, LJ, ReaxFF

• Molecular statics: minimization

• Molecular dynamics: NVE, NVT, and NPT with any of the approaches supported in LAMMPS

• Automatic statistical analysis of averages from MD

  • Detection of equilibration

  • Mean and standard error of the mean for the sampling after equilibration

  • Autocorrelation function and time

  • Statistical inefficiency

  • Plotting of results in the Dashboard

• Using property values to drive MD. Rather than running MD for a length of time, automatically run long enough to determine a set of properties within given error bars.

Acknowledgements

This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award ACI-1547580

History

2022.10.27 – Added properties

• 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

2021.2.11 (11 February 2021)

• Updated the README file to give a better description.

• Updated the short description in setup.py to work with the new installer.

• Added keywords for better searchability.

2021.2.4.1 (4 February 2021)

Internal patch to fix CI; no changes for users.

2021.2.4 (4 February 2021)

Updated for compatibility with the new system classes in MolSystem 2021.2.2 release.

2020.12.4 (4 December 2020)

Internal: switching CI from TravisCI to GitHub Actions, and in the process moving documentation from ReadTheDocs to GitHub Pages where it is consolidated with the main SEAMM documentation.

2020.11.2 (2 November 2020)

Updated to be compatible with the new command-line argument handling.

2020.10.13 (13 October 2020)

Added capability to run MD until a set of user-selected properties are converged to requested accuracy.

2020.9.25 (25 September 2020)

Updated to be compatible with the new system classes in MolSystem.

2020.8.2.1 (2 August 2020)

Bugfix: Fixed problem with nonbonds and charges just introduced.

2020.8.2 (2 August 2020)

Bugfix: Corrected the time units when using metal units with e.g. EAM potentials.

2020.8.1 (1 August 2020)

Added support for OpenKIM potentials.

0.9.4 (29 May 2020)

Cleaned up the output for the statistical analysis.

0.9.3 (29 May 2020)

Fixed issue with settings for bins in LAMMPS for small nonperiodic systems with just a few atoms.

0.9.2 (25 May 2020)

Switched to using PYMBAR for detecting covergence to equilibrium for MD runs. This is a more robust solution than the previous approach.

0.9.1 (24 May 2020)

Support for rigid water models, such as TIP-3P.

0.9 (15 April 2020)

Support for plots in the dashboard of properties from MD. Added option to produce local HTML for the above plots.

0.8.2 (2020-01-25)

• No significant changes in functionality.

• Incorporating changes to the SEAMM infrastructure, which simplify the code for plug-ins.

• Updating the Travis CI to handle incompatible changes in Travis, and to use Conda environments in all steps.

0.7.1 (18 December 2019)

Fixed problem with assigning charges to the system.

0.7.0 (17 December 2019)

General clean-up of code and output.

0.6 (8 September 2019)

• Switched to ConfigArgParse for handling command-line arguments.

• Added the locations of LAMMPS executables to a configuration file for easier access.

0.5.2 (31 August 2019)

Defined the correct requirements for installation.

0.5.1 (30 August 2019)

Bugfix: corrected the name of the LAMMPS executable.

0.5.0 (30 August 2019)

Added ability to use serial or parallel versions of LAMMPS based on an environment variable.

0.3.1 (27 August 2019)

Added initial, fairly reasonable output.

0.2.1 (29 July 2019)

First release on PyPI.