Change Log

v0.4.5

1. PR #117 Add InterfaceCalc Class for Interface Structure and Energy Calculation
   • Author: @so2koo
   • Description: Introduces InterfaceCalc for calculating interface structures and energies, similar to SurfaceCalc. Utilizes pymatgen CoherentInterfaceBuilder to generate interface structures from two different bulk structures. Employs RelaxCalc for structure relaxation and determines the lowest interface energy.
   • Todos: Further work may be needed if this is a work in progress.
2. PR #118 Add AdsorptionCalc Class for Adsorption Energy Calculation
   • Author: @mkphuthi
   • Description: Adds AdsorptionCalc for calculating adsorption energy of single molecules on surfaces. Capabilities include generating slabs with SlabGenerator, placing adsorbates with AdsorbateSitefinder, and directly supplying an adslab. Features include calculation of adsorption energies, support for customizable relaxation via RelaxCalc and ASE optimizers, extensive documentation, and type hints.
   • Todos: Some unrelated tests need to be fixed.

v0.4.4

1. More data-efficient MEP class for storing NEB results.

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.