Changelogs » Atomistica

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Atomistica

0.10.2

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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)

0.10.1

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  - Select elements in SlidingT

0.10.0

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  - DFT-D3 dispersion correction
  - Variable-charge model

0.9.2

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  - OpenMP parallelization of the grid portion of PME

0.9.1

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  - OpenMP parallelization of LJCut

0.9.0

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  - Variable charge model

0.8.0

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  - Support for DFTB3.

0.7.0

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  - 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

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  - Updated for ASE 3.15.
  - Bug fix in SCC-DFTB.

0.5.6

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  - Fixed memory leak.

0.5.5

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  - Improved introspection of the electronic structure obtained in tight-binding
  calculations.

0.5.4

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  - Fixed segfault in tight-binding materials database on Mac OS X.

0.5.3

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  - 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

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  - 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

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  - Bug fix: Set element charge from skf file. Only affects tight-binding runs
  with Slater-Koster tables from dftb.org

0.5.0

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  - Particle mesh Ewald Coulomb solver
  - Regression fix in empirical bond-order potentials (dimers were handle
  incorrectly) - regression introduced in 0.4.4

0.4.6

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  - More robust EAM (low and high density configurations)
  - More robust version extraction for LAMMPS and standalone code (uses
  versioneer)

0.4.5

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  - Maintenance: Fixed problem with passing c_null_ptr through c_f_pointer when
  using XLF

0.4.4

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  - Bug fix: Occasional NaNs in bond-order potentials
  - Maintenance: Fixed segfault on BlueGene

0.4.3

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  - Preparation for PyPI release
  - Minor fixes to tight-binding solver (when used with MPI domain
  decomposition)

0.4.2

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  - Support for new ASE calculator interface (thanks to James Kermode)

0.4.1

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  - 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.

0.4.0

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  - 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.

0.3.2

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  - 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

0.3.1

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  - 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.

0.3.0

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  - 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.

0.2.5

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  - Corrected another bug regarding handling of PBCs in ASE.

0.2.4

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  - Corrected handling of PBCs in ASE.

0.2.3

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  - Fixed buffer overflow bug in atom type handling in LAMMPS interface.

0.2.2

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  - 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.)

0.2.1

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  - Added proper handling of PBCs to ASE interface. (All systems were periodic
  so far independent of ASEs PBC setting.)

0.2.0

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  - Added support for non-orthogonal tight-binding (NOTB) with charge
  self-consistency (SCC).
  
  - Added Coulomb solvers (required for SCC-NOTB).

0.1.3

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  - Compatibility with IBM XL compiler suite on the BlueGene architecture.