Releases · materialyzeai/matcalc

@MorrowChem

PR #102 fix: add required-environments to enable Linux install by @MorrowChem
PR #97: Make it possible to set COM momentum and/or rotation to zero in MDCalc by @Andrew-S-Rosen
- Feature: Allows setting the center-of-mass momentum and angular momenta to zero in MDCalc to prevent drift.
PR #96: Allow for MDCalc to be run with relax_cell=True during the initial relaxation by @Andrew-S-Rosen
- Feature: Enables unit cell relaxation before an MD run.
PR #89: Add support for MTKNPT by @Andrew-S-Rosen
- Feature: Added support for MTKNPT, the recommended method for NPT simulations in ASE.
PR #90: Add a warning if using NPT by @Andrew-S-Rosen
- Warning: Raises UserWarning when NPT class is used due to stability concerns.
PR #88: Add IsotropicMTKNPT to _md.py by @Andrew-S-Rosen
- Feature: Introduced IsotropicMTKNPT support, expanding supported ensemble options.

@computron

@rul048

All PropCalcs now support ASE Atoms as inputs, as well as pymatgen Structures.
Added MDCalc class for molecular dynamics simulations. (@rul048)
Minor updates to EquilibriumBenchmark to make it easier to reproduce matpes.ai/benchmarks results. (@rul048)

@atulcthakur

SurfaceCalc class for computing surface energies. (@atulcthakur)
NEBCalc now returns MEP information. (@drakeyu)
All PropCalcs and Benchmarks now support using a string as a calculator input, which is automatically interpreted as
a universal calculator where possible. This greatly simplifies the use of PropCalc.
PESCalculator.load_universal now is lru_cached so that the same model does not get loaded multiple times.

@Rul48

Added Phonon3Calc for calculation of phonon-phonon interactions and thermal conductivity using Phono3py. (@Rul48)

@atulcthakur

All PropCalc implementations are now private and should be imported from the base package.
Added support for Mattersim, Fairchem-Core, PET-MAD, and DeepMD (@atulcthakur)

Releases: materialyzeai/matcalc