Releases: Atomistica/atomistica
Releases · Atomistica/atomistica
0.7.0
- Updated to support latest ASE master.
- Fixed random hangs when running with LAMMPS.
- Bug fix in C-H interaction of screened REBO2 potential when running within LAMMPS.
0.6.0
- Updated for ASE 3.15
- Bug fix in SCC-DFTB
0.5.5
- Improved introspection of the electronic structure obtained in tight-binding
calculations.
0.5.4
- Fixed segfault in tight-binding materials database on Mac OS X.
0.5.3
- Support for ASE's Atoms.celldisp parameter
- Bug fix: Atoms outside the simulation cell are now treated correctly in
periodic and nonperiodic cells.
0.5.2
- Removed LAPACK dependency for everything that does not use tight-binding (in particular the LAMMPS moduls)
- Updated LAMMPS pair_style for LAMMPS >= 07Sep16
- Bug fix: Proper inclusion of numpy extra_link_args in setup.py
- Bug fix: Fixed problem with tilted orthorhombic cells
0.5.1
Bug fix: Set element charge from skf file. Only affects tight-binding runs with Slater-Koster tables from dftb.org