v1.22.3

MolSimToolkit v1.22.3

Diff since v1.22.2

• Setting font family to Serif in a plot using MolSimStyle will adjust latex fonts with \mathsf. This is somewhat experimental, because GR does not really support Serif fonts, and the same with Arial fails (JuliaPlots/Plots.jl#5038).

Merged pull requests:

• Adjust latex font (#22) (@lmiq)

v1.22.2

MolSimToolkit v1.22.2

Diff since v1.22.1

• Remove dependency on AtomsBase.

Merged pull requests:

• Remove atoms base (#20) (@lmiq)

v1.22.1

MolSimToolkit v1.22.1

Diff since v1.22.0

• Add compatibility to PDBTools.jl v2

Merged pull requests:

• Make compatible with PDBTools 2.0 (#17) (@lmiq)

v1.22.0

MolSimToolkit v1.22.0

Diff since v1.21.1

• added the option iref=nothing to center_of_mass.

v1.21.1

MolSimToolkit v1.21.1

Diff since v1.21.0

• Added more tests to Coaraci, and improved code.

v1.21.0

MolSimToolkit v1.21.0

Diff since v1.20.0

• Support for node-release in PBS clusters.

v1.20.0

v1.20.0+docs1

set version to 1.20.0

v1.20.0

MolSimToolkit v1.20.0

Diff since v1.19.0

New feature:

• Added Coaraci module to manage submissions in a cluster.

v1.19.0

MolSimToolkit v1.19.0

Diff since v1.18.1

• most_representative_structure now supports a selection string for the atoms keyword (https://m3g.github.io/MolSimToolkit.jl/dev/miscelaneous/#MolSimToolkit.most_representative_structure-Tuple{Simulation}).
• firstframe! and nextframe! were renamed to first_frame! and next_frame! for consistency. Legacy names were kept for compatibility and flagged to be removed in a 2.0 version.
• The get_frame function does not restart the simulation always, only if the required frame is before current frame. The function now returns the simulation positioned in the desired frame.

v1.18.1

MolSimToolkit v1.18.1

Diff since v1.18.0

• Add docstring example to get_frame.