v0.5.1

• Dropped support on Python 3.8 for better compatibility with other packages.
• Reweighting from COLVAR.

Full Changelog: v0.5.0...v0.5.1

v0.5.0

What's Changed

Merge Tasker into the main branch and add error estimator into Analyzer. Also with other bug fixes.

Full Changelog: v0.4.0...v0.5.0

v0.4.0

We're excited to announce the release of CatFlow v0.4.0! With a new more meaningful name, it could be better fitted in and remembered.
This version includes several new features, improvements, and bug fixes over the previous version.

New Features

• Include simple analyzer on atomic energy decomposition from DeePMD-kit.
• MDAnalysis based analyzer on trajectories, like coordination number, distance and so on.

Improvements

• Reimplemented Lindemann index calculator.

To upgrade to this version, please follow the installation instructions in the README. As always, we welcome your feedback and contributions. Thank you for your support!

v0.3.3

Add analyzer for metadynamics, including sum hill, reweighting, drawing free energy profile and find MEP with String method.

These changes are inspired by Metadynminer as well as its Python version Metadynminer.py and stringmethod. And the implementation refered to these projects.

Thanks!

And for detail of these methods, please refer to the following papers.

• G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni, G. Bussi. "PLUMED2: New feathers for an old bird." Comput. Phys. Commun. 185, 604 (2014), http://dx.doi.org/10.1016/j.cpc.2013.09.018
• Tiwary, P.; Parrinello, M. A Time-Independent Free Energy Estimator for Metadynamics. J. Phys. Chem. B, 119(3), 736–742 (2015), https://doi.org/10.1021/jp504920s
• Weinan E, et al. "Simplified and improved string method for computing the minimum energy paths in barrier-crossing events", J. Chem. Phys. 126, 164103 (2007), https://doi.org/10.1063/1.2720838

Full Changelog: v0.3.2...v0.3.3

v0.3.2

Refactor code structure to support analysis for Close-Loop learning workflow of ai2-kit.

Full Changelog: v0.3.1...v0.3.2

v0.3.1

What's Changed

• Bump pymdown-extensions from 9.11 to 10.0 by @dependabot in #8
• Bump requests from 2.28.2 to 2.31.0 by @dependabot in #9

New Contributors

• @dependabot made their first contribution in #8

Full Changelog: v0.3.0...v0.3.1

v0.3.0

It is the first formal release of Miko-Analyzer.

Since this version, it could serve as a separated analyzing tool for researchers to use. It include some useful tools for not only phase transition of cluster structures but also DP-GEN workflow runs.