We have released the version 3.0.1 of MLatom with minor upgrades that improve the stability and user experience.

In this update, we fixed some bugs in the previous version. Also, we included the docstrings in the code, which might be able to be viewed with some code editors while coding.

IMPORTANT NOTE before upgrading

We’ve changed the DFT-D4 interface to support dftd4 v3.5.0. The older versions of dftd4 are no longer supported. This change will affect the usage of AIQM1 model.

To install dftd4 v3.5.0 in anaconda:

conda install -c conda-forge dftd4=3.5.0

How to upgrade to the new version?

If you have MLatom installed with pip before, just run the following command:

pip install --upgrade mlatom

Or you can download the package as usual.

The source code is also publicly on  GitHub.

Changelog

• Bug fixes.
• Better in-code documentation.
• Supported version of DFT-D4 changed to 3.5.0.

Support

Please refer to an updated MLatom manual for more information.

While we are continuously improving it with more details and tutorial examples, you might want to join our XACS Support Slack workspace for faster communications and send us your inquiries via email (dral at xmu.edu.cn).

For Chinese users, we also have both the XACS WeChat official channel which you can follow and the user group (send an inquiry to xacs at xmu.edu.cn).

You can also follow our social media accounts for more news and updates about MLatom and many other related topics:

• Facebook group for XACS: https://www.facebook.com/groups/xacscloud & https://www.facebook.com/mlchem (ML in chemistry).
• Twitter/X: https://twitter.com/XACSprogram (XACS) & https://twitter.com/@smlqc1smlqc (ML in quantum chemistry) & https://twitter.com/pavlodral (Pavlo Dral’s account).
• Youtube: https://www.youtube.com/@xacscloud (XACS) and https://www.youtube.com/@mlqc (ML in quantum chemistry channel).