Trajpy 1.4.3

What's Changed

• Added support for parsing LAMMPS yaml files (partially addressing issue #109 Expand supported file formats):
• Add type hints Issue #113 by @wpendl99 in #115

New Contributors

• @wpendl99 made their first contribution in #115

Full Changelog: v1.4.2...v1.4.3

TrajPy v1.4.2 - GUI with new feature!

We are releasing a new feature for the Graphic User Interface (GUI) allowing users to process several files at once.

• Request from Issue #40 delivered

Full Changelog: v1.4.1...v1.4.2

Trajpy v1.4.1

Minor update for making requirements more flexible accepting newer scipy versions.

Trajpy v1.4.0

What's Changed

• Green kubo by @EduardoHenriqueMossmann in #65
• Update documentation by @phydev in #88
• Merging Green-Kubo with master by @phydev in #89
• Green kubo by @EduardoHenriqueMossmann in #103

New Contributors

• @EduardoHenriqueMossmann made their first contribution in #65

Full Changelog: 1.3.1...v1.4.0

TrajPy 1.3.1

We introduced the unfold function from the book "Computer Simulation of Liquids" in the trajectory initialization for periodic boundary conditions.

TrajPy 1.3.0

• Kurtosis now is computed as a function of the projection of the trajectory along the principal axis.
• Diffusivity was removed from the set of features computed in the function compute_features() because the expression implemented is only meant to be used for normal diffusion. In the next versions we expect to implement Green-Kubo relation to compute diffusivity for every kind of trajectory. Since trappedness is calculated based on the diffusivity, we also removed from the standard set of features.

TrajPy 1.2.1

This version brings a new Graphic User Interface, still in alpha version.

TrajPy 1.1.1

The functions anisotropy and asymmetry only works properly if the eigenvalues are sorted by the descending order. Previous results obtained by the older versions of trajpy for anisotropy and asymmetry are therefore wrong. Please update to the last version.

every feature implemented in 3D (PyPI version)

We implemented every feature for analysing 3D systems. This is the same version available in PyPi.

stable v1.0.0

In this release of TrajPy we have implemented the main functions for trajectory characterization.