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changelog.md

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v0.3.0 (Upcoming)

  • Reworked generation methodology for easier shape combination and pattern usage
  • Added new alpha-cristobalite pattern
  • Generalization of connectivity search
  • New Lennard Jones parameter (Coasne, B.; Fourkas, J. T. from 10.1021/jp203831q)

v0.2.5

  • Add properties output in yaml format

v0.2.4

  • Add PoreAmorphCylinder class for amorphous generation
  • Rewrite exterior surface site determination - now works independet of exterior surface
  • Distance search now takes in a range instead of a distance and error
  • Bugfixes and quality of life improvements

v0.2.3

  • Bugfixes and quality of life improvements

v0.2.2

  • System Class: Move duplicate methods of child classes to parent class
  • System Class: Remove other output tables except full table
  • Slit-Pore: Possibility to add reservoir
  • Slit-Pore: Possibility to add siloxan bridges
  • Cylinder-Pore: Possibility to remove reservoir
  • Capsule-Pore: Possibility to remove reservoir
  • Capsule-Pore: Possibility to add siloxan bridges
  • Store Class: Add LAMMPS structure storage function

v0.2.1

  • Bugfixes and Improvements