History#

2026.10.17 – Set the cell to the mean volume of an NPT run, moving molecules rigidly

A new way to set the cell: the mean volume of the last NPT run earlier in the flowchart, over its equilibrated part – the usual preparation of constant-volume runs of a liquid at its equilibrium density. Setting a density or a volume, including from a variable, works as before.
A new option, how the contents follow the cell: the molecules moved rigidly with their centers, so their bonds are unchanged, or the atoms scaled with the cell. By default the molecules for a system of separate molecules and the atoms for a solid or an extended network. Before, the atoms were scaled, which stretched the bonds of every molecule; a rigid water model could then fail in its first step.
Bugfix: “uniform contraction/expansion” with a percentage (the default, “1%”) failed.
The volume, density and cell parameters are results, for variables and tables.
Internal: the package, its tests, documentation and CI are brought up to date (Python 3.12, current SEAMM).

2021.2.12 (12 February 2021)#

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

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.