- 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_mechanicssubmodule. Stable alternatives: ContactMechanics or Tamaas
- 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
- 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
- Enabling automatic publishing on PyPI
- Sinclair flexible boundary conditions for cracks and arc-length continuation
- Bug fix in neighbour list search that lead to occasional segfaults
- 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
- Analytic computation of Hessian matrix for pair potentials
- Creation of screw and edge dislocation, visualization of dislocations dislocation barrier calculation.
- QM/MM calculator.
- Neighbor list now accepts dictionary that describes cutoff distances.
- Compatibility with MS C++ compiler.
- Regression fix: Add C++11 compiler flag for C extension modules.
- First release of matscipy: Neighbour list, elastic constants, cracks and more