matcalc - 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.

- Python
Published by shyuep 6 months ago

matcalc - v0.4.2

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

- Python
Published by shyuep 7 months ago

matcalc - v0.4.1

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

- Python
Published by shyuep 10 months ago

matcalc - 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)

- Python
Published by shyuep 10 months ago

matcalc - 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.loaduniversal now is lrucached so that the same model does not get loaded multiple times.

- Python
Published by shyuep 11 months ago

matcalc - v0.3.2

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

- Python
Published by shyuep 11 months ago

matcalc - 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)

- Python
Published by shyuep 11 months ago

matcalc - v0.2.2

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

- Python
Published by shyuep 11 months ago

matcalc - v0.2.1

• Added ChainedCalc helper class to performed chaining of PropCalcs more easily.

- Python
Published by shyuep 11 months ago

matcalc - 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.

- Python
Published by shyuep 11 months ago

matcalc - v0.1.2

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

- Python
Published by shyuep 11 months ago

matcalc - 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.

- Python
Published by shyuep 11 months ago

matcalc - 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)

- Python
Published by shyuep 11 months ago

matcalc - 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.

- Python
Published by shyuep 11 months ago

matcalc - v0.0.5

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

- Python
Published by shyuep 12 months ago

matcalc - v0.0.4

What's Changed

• Add MACE to recognized UNIVERSAL_CALCULATORS by @janosh in https://github.com/materialsvirtuallab/matcalc/pull/11
• Improvements to EOS and Elasticity calculators by @PROA200 in https://github.com/materialsvirtuallab/matcalc/pull/12
• Add NEBCalculator with M3GNet and CHGNet example notebook by @JiQi535 in https://github.com/materialsvirtuallab/matcalc/pull/13
• Fix get_universal_calculator AttributeError: 'SumCalculator' object has no attribute 'lower' by @janosh in https://github.com/materialsvirtuallab/matcalc/pull/15
• Define util functions is_ase_optimizer and get_ase_optimizer by @janosh in https://github.com/materialsvirtuallab/matcalc/pull/16

New Contributors

• @PROA200 made their first contribution in https://github.com/materialsvirtuallab/matcalc/pull/12
• @JiQi535 made their first contribution in https://github.com/materialsvirtuallab/matcalc/pull/13

Full Changelog: https://github.com/materialsvirtuallab/matcalc/compare/v0.0.3...v0.0.4

- Python
Published by janosh about 2 years ago

matcalc - v0.0.3

What's Changed

• More flexible get_universal_calculator() by @janosh in https://github.com/materialsvirtuallab/matcalc/pull/4
• get_universal_calculator() return ASE calculators as-is by @janosh in https://github.com/materialsvirtuallab/matcalc/pull/5
• Rename EOSCalc return dict keys by @janosh in https://github.com/materialsvirtuallab/matcalc/pull/6
• Improve EOSCalc test coverage by @janosh in https://github.com/materialsvirtuallab/matcalc/pull/7

Full Changelog: https://github.com/materialsvirtuallab/matcalc/compare/v0.0.2...v0.0.3

- Python
Published by janosh over 2 years ago

matcalc - v0.0.2

• Minor updates to returned dicts.

- Python
Published by shyuep over 2 years ago