Releases: Atomistica/atomistica
Releases · Atomistica/atomistica
0.5.0
0.4.6
0.4.5
0.4.4
0.4.3
v0.4.2
v0.4.1
v0.4.0
- Python 3 compatibility.
- Python interface based on new ASE Calculator base class.
- Tight binding: Removed necessity for an 'elements.dat' file.
Code auto-detects elements from files found in the database directory. - Tight binding: Added support for d, sd and pd electronic configurations.
- LAMMPS interface automatically checks git fingerprint to ensure
compatibility between pair_style and Atomistica library. - Fixed proper stopping of timer when errors are raised or passed in some
parts of the code.
v0.3.2
- Added general mechanism for object introspection from Python
- Exposed NOTB internals to Python (Hamiltonian, overlap and density matrices,
eigenvalues and eigenvectors if LAPACK solver is used) - Made NOTB per-bond analysis tools available from Python (added
get_per_bond_property method) - Some bug fixes to parts of the standalone code
v0.3.1
- Implemented charge extrapolation for SCC NOTB
- Fixed a couple of OpenMP related regression that broke compilation.
- Fixed a regression that lead to wrong unit conversion for Hubbard-Us.
- Fixed a regression that lead to OutputEnergy not being called.
- Coulomb solvers now have an energy_and_forces rather than a
potential_and_field function.