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Change Log
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Change Log

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.