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------- - Update Python interface for recent changes in ASE - Bug fix: Wrong neighbor list construction for small negative positions (30) - Bug fix: Default system of units in DFT-D3 when using Python or LAMMPS (27)
------- - Select elements in SlidingT
------- - DFT-D3 dispersion correction - Variable-charge model
------ - OpenMP parallelization of the grid portion of PME
------ - OpenMP parallelization of LJCut
------ - Variable charge model
------ - Support for DFTB3.
------ - 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.
------ - Updated for ASE 3.15. - Bug fix in SCC-DFTB.
------ - Fixed memory leak.
------ - Improved introspection of the electronic structure obtained in tight-binding calculations.
------ - Fixed segfault in tight-binding materials database on Mac OS X.
------ - Support for ASE's Atoms.celldisp parameter - Bug fix: Atoms outside the simulation cell are now treated correctly in periodic and nonperiodic cells.
------ - 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
------ - Bug fix: Set element charge from skf file. Only affects tight-binding runs with Slater-Koster tables from dftb.org
------ - Particle mesh Ewald Coulomb solver - Regression fix in empirical bond-order potentials (dimers were handle incorrectly) - regression introduced in 0.4.4
------ - More robust EAM (low and high density configurations) - More robust version extraction for LAMMPS and standalone code (uses versioneer)
------ - Maintenance: Fixed problem with passing c_null_ptr through c_f_pointer when using XLF
------ - Bug fix: Occasional NaNs in bond-order potentials - Maintenance: Fixed segfault on BlueGene
------ - Preparation for PyPI release - Minor fixes to tight-binding solver (when used with MPI domain decomposition)
------ - Support for new ASE calculator interface (thanks to James Kermode)
------ - Regression fix: Charge extrapolation did not work because charges were overriden with initial charges at every step. This was introduced when changing to the new ASE Calculator class.
------ - 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.
------ - 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
------ - 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.
------ - Added standalone molecular dynamics code. Source is in src/standalone and Makefiles are in build_standalone. - Dipatch generator now parses the additional 'features' key in the meta data. Features can be 'mask', 'per_at' and 'per_bond'. This enables passing of *mask*, *epot/wpot_per_at* and *epot/wpot_per_bond* parameters to the potential. (These parameters can be omitted from the interface if unused now.) - Added *mask* parameter that can be used to turn on/off contribution from individual atoms. Contributions are additive, i.e. epot(mask) + epot(.not. mask) gives the total energy. - Fixed TabulatedEAM. Never worked properly but does now for unary systems. - Size of internal neighbor lists (EAM potentials and BOPs) is now computed on-the-fly.
------ - Corrected another bug regarding handling of PBCs in ASE.
------ - Corrected handling of PBCs in ASE.
------ - Fixed buffer overflow bug in atom type handling in LAMMPS interface.
------ - Added harmonic spring (with cutoff) potential. - Added double harmonic potential. (Two harmonic springs at different distance, useful to model an SC solid that is isotropically elastic.)
------ - Added proper handling of PBCs to ASE interface. (All systems were periodic so far independent of ASEs PBC setting.)
------ - Added support for non-orthogonal tight-binding (NOTB) with charge self-consistency (SCC). - Added Coulomb solvers (required for SCC-NOTB).
------ - Compatibility with IBM XL compiler suite on the BlueGene architecture.