Changelog

All notable changes to this project are documented here.

Version 1.0.0 (2025-12-12)

Added

  • Following calculations can be performed:

    • Density of states

    • Debye temperature

    • Elastic moduli and constants

      • Shear modulus

      • Bulk modulus

      • Young’s modulus

    • Coheseive energy (in the form of Atomization energy)

    • Formation energy

    • Defect formation energy

  • Ability to run simulations from SQLite database

    • Creates .cif files and simulates from them.

  • Ability to use a MACE potential model (MLIP)

  • Different types of visualization from our MongoDB

  • Result database is compliant with OPTIMADE API

  • More functions in the CLI

Changed

  • Added httk as a dependency in order to read SQLite db

Version 0.2.0 (2025-11-12)

Added

  • More robust config-files

  • Ability to save simulation results to MongoDB database.

  • Parallelism for running on a supercomputer.

  • Plotting functions

Changed

  • New format of the config-files.

  • New dependency: MPI, e.g. Open MPI in order to run parallel on many cores.

Version 0.1.0 (2025-10-20)

Initial public release.

Added

  • Simple MD-simulation with NVE and NPT ensambles with ASE, parsed from yaml-config file.

  • Simple visualization with ASE.

  • Command line interface, CLI.

  • Following calculations can be performed:

    • Mean square displacement (MSD)

    • Lindemann melting criterion

    • Self diffusion coefficient

    • Isobaric specific heat per atom

Older Versions

(No earlier versions.)