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Change Log

v0.4.3

  1. PR #102 fix: add required-environments to enable Linux install by @MorrowChem
  2. 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.
  3. 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.
  4. PR #89: Add support for MTKNPT by @Andrew-S-Rosen
    • Feature: Added support for MTKNPT, the recommended method for NPT simulations in ASE.
  5. PR #90: Add a warning if using NPT by @Andrew-S-Rosen
    • Warning: Raises UserWarning when NPT class is used due to stability concerns.
  6. PR #88: Add IsotropicMTKNPT to _md.py by @Andrew-S-Rosen
    • Feature: Introduced IsotropicMTKNPT support, expanding supported ensemble options.
  7. Progress bars when running benchmarks.

v0.4.2

  • Bug fix for surface calculations (@computron).
  • Update OCPCalculator with the newer FairChemCalculator (@atulcthakur)

v0.4.1

  • Bug fix for bad trajectory snapshotting in MDCalc.
  • Beta LAMMPSMDCalc.

v0.4.0

  • 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)

v0.3.3

  • 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.

v0.3.2

  • Added Phonon3Calc for calculation of phonon-phonon interactions and thermal conductivity using Phono3py. (@rul48)

v0.3.1

  • 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)

v0.2.2

  • Added ChainedCalc helper class to performed chaining of PropCalcs more easily.
  • Added matcalc.load_fp alias for easier loading of universal MLIPs.

v0.2.0

  • Major new feature: Most PropCalc now supports chaining. This allows someone to obtain multiple properties at once.
  • SofteningBenchmark added. (@bowen-bd)
  • Major expansion in the number of supported calculators, including Orb and GRACE models. (@atulcthakur)

v0.1.2

  • Emergency bug fix for bad default perturb_distance parameter in Relaxation.

v0.1.1

  • Provide model aliases "PBE" and "R2SCAN" which defaults to the TensorNet MatPES models.
  • New CLI tools to quickly use prop calculators to compute properties from structure files.

v0.1.0

  • Added support for ORB and GRACE universal calculators (@atulcthakur)
  • Option to perturb structure before relaxation (@rul048)
  • Improved handling of stress units (@rul048)
  • Option to relax strained structures in ElasticityCalc (@lbluque)

v0.0.6

  • Checkpointing and better handling of benchmarking.
  • Most PropCalc can now be imported from the root level, e.g., from matcalc import ElasticityCalc instead of the more verbose from matcalc.elasticity import ElasticityCalc.

v0.0.5

  • Initial release of benchmarking tools with Elasticity and Phonon benchmark data.

v0.0.2

  • Minor updates to returned dicts.

v0.0.1

  • First release with all major components.