PoreMS

v0.3.0

• 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)

PoreMS: 0.2.5

Add properties output in yaml format

PoreMS: 0.2.4

Changelog

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

PoreMS: 0.2.3

Changelog

• Bugfixes and quality of life improvements

PoreMS: 0.2.2

Changelog

• 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

PoreMS: 0.2.1

Bug fixes and performance improvements.

PoreMS: 0.2.0

Complete restructuring/reprogramming of the code for easier expansion and testing.

• Classes are now standalone. Pore structures are created by running all classes iteratively instead of class interdependences.
• By decoupling the classes, tests for specific classes are possible.
• Provided pore systems are black boxes for an easy pore generation. It is also suggested to use these classes as templates for more individualized pore structures.

PoreMS: 0.1.2

Optimization of output and some bugfixes.

PoreMS: 0.1.1

Updated Documentation, Quality of live improvements and several bugfixes.

PoreMS: 0.1.0

Initial realse for PoreMS, a python package for generating pore structures to be used in molecular simulations.