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ChangeLog.md

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Change log

v1.1.0 (not yet released)

  • Fixes for recent ASE and numpy 2.0
  • Fix correct number of cores for quad of dissociated dislocations

v1.0.0 (24Jan24)

  • JOSS paper!
  • Significant updates documentation packages
  • Displacement field and associated deformation tensors for dislocations in anisotropic elastic media
  • Multiple improvements to arc-length continuation for flexible boundary conditions (NCFlex): Mode II fracture, mixed mode I/II fracture, parallel calculations
  • Tools for generation of stacking fault & gamma surface (generalised stacking fault) images
  • Committees of models as a calculator
  • Compatibility with recent ASE and scipy versions
  • Scripts are now an installable command-line interface; experimental scripts remain in a "staging" subdirectory
  • Updated documentation packages
  • Added tool for generating dislocation quadrupoles for any CubicCrystalDislocation or CubicCrystalDissociatedDislocation
  • Refactor of dislocation internals & testing to allow for easy integration of new dislocation types and displacement solver methods.

v0.8.0 (12Apr23)

  • Calculator for traditional Ewald summation
  • Analytic computation of Hessian and zero-temperature elastic constants for potentials with electrostatic interaction
  • Writing and reading inhomogenous (and non numeric) data with savetbl/readtbl
  • Hessian-based preconditioner
  • Changed build system to Meson
  • Removed contact_mechanics submodule. Stable alternatives: ContactMechanics or Tamaas
  • New interface for ManybodyCalculator, which simplifies definition of manybody potential and derivatives

v0.7.0 (29Jul21)

  • Calculator for Manybody potentials e.g. Stillinger-Weber and Bond-order
  • Specific parametrizations for Tersoff-Brenner potentials, Stillinger-Weber and Kumagai
  • Analytic computation of Hessian matrix for manybody potentials
  • Analytic computation of zero-temperature elastic constants for pair potential and manybody potentials
  • CLI for electrochemistry functions
  • Proper molecular id numbering in electrochemistry
  • Generation of dislocations

v0.6.0 (10Sep20)

  • Numerical computation of the Hessian matrix
  • Calculator for polydisperse systems in which particles interact via a pair potential
  • Analytic computation of Hessian for polydisperse systems
  • Bug fix in tests eam_calculator_forces_hessian

v0.5.1, v0.5.2 (4Sep20)

  • Enabling automatic publishing on PyPI

v0.5.0 (4Sep20)

  • Sinclair flexible boundary conditions for cracks and arc-length continuation
  • Bug fix in neighbour list search that lead to occasional segfaults

v0.4.0 (5May20)

  • Analytic computation of Hessian for EAM potentials
  • Neighbor list can be used without ASE
  • Python-3 compatibilty for CASTEP socket calculator
  • Electrochemistry module with Poisson-Nernst-Planck solver
  • Barostat for sliding systems (Tribol. Lett. 39, 49 (2010))
  • Support for kinks in screw dislocations

v0.3.0 (4May19)

  • Analytic computation of Hessian matrix for pair potentials
  • Creation of screw and edge dislocation, visualization of dislocations dislocation barrier calculation.

v0.2.0 (10May18)

  • QM/MM calculator.
  • Neighbor list now accepts dictionary that describes cutoff distances.

v0.1.4 (4Oct17)

  • Compatibility with MS C++ compiler.

v0.1.3 (4Oct17)

  • Regression fix: Add C++11 compiler flag for C extension modules.

v0.1.2 (29Sep17)

  • First release of matscipy: Neighbour list, elastic constants, cracks and more