wmaee

A new generation of wmaee, currently at version 2.3!

wmaee is a collection of modelling and evaluation tools developed by the MUL-CMS group in Leoben.

Online documentation of functions and modules: https://wmaee.readthedocs.io/en/latest/

Installation

1. Basic package, which relies on numpy, ase, matplotlib, and scipy:

   pip install git+https://github.com/MUL-CMS/wmaee.git@master

   You may want/need to force an uninstall first:

   pip uninstall wmaee

2. Optional functionality via pip extras:

   • atomistic simulations (lammps, kimpy, kim-query):

     pip install wmaee[atomistics]

   • DFT modules (gpaw):

     pip install wmaee[dft]

   • additional functionality for pyiron (pyiron_atomistics, pyiron_base):

     pip install wmaee[pyiron]

   External software such as VASP may be required for some modules to work.

Configuration (wmaee.conf.yaml)

TO BE EXTENDED/DOCUMENTED

• location: paths to data and resources
• envpath: environment paths for executables
• content: list of available modules and scripts

Examples

TO DO

• link to example notebooks

Contribute

Branch off your own branch, develop and test your own functionality. Once working,request a pull into the main branch.

Version History

v2.3 (2025-09-29)

• codes/pyiron/pyiron_GRACE_job.py - implementation of GRACE UMLIPs for pyiron workflows
• update of docs
• slightly polished repo

v2.2 (2025-spring)

• update of $C_{ij}$ projections in scopes/cij.py

v2.1 (2025-winter)

• codes/pyiron/pyiron_CHGNet_job.py - implementation of CHGNet UMLIPs for pyiron workflows
• codes/pyiron/pyiron_NEB_job.py - implementation of Nudged Elastic Band (NEB) calculations with VASP for pyiron workflows

v2.0 (2024)

• major update based on previous experience, removal of core dependence on pyiron to make it a lighter, more stand alone package.

v1.0 (2020-2023)

• initial version initiated by Dominik Gehringer

101 on merging branches

To merge branch david into wmaee2:

git checkout wmaee2     # switch to branch wmaee2
git merge david         # merge david into wmaee2
git push                # sync local changes
git checkout david      # switch back to david
git rebase wmaee2       # update david with latest wmaee2 changes