Changelogs » Atomistica

Atomistica

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.