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Releases: Atomistica/atomistica

0.9.0

03 Nov 20:50
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  • Variable charge model

0.8.0

14 Apr 19:52
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  • Support for DFTB3.

0.7.0

09 Dec 13:47
74c0614
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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

18 May 20:49
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  • Updated for ASE 3.15
  • Bug fix in SCC-DFTB

0.5.6

10 May 20:03
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  • Fixed memory leak.

0.5.5

10 Apr 12:03
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  • Improved introspection of the electronic structure obtained in tight-binding
    calculations.

0.5.4

06 Oct 12:38
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  • Fixed segfault in tight-binding materials database on Mac OS X.

0.5.3

04 Jul 19:45
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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

12 Jun 19:51
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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

28 Feb 13:06
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Bug fix: Set element charge from skf file. Only affects tight-binding runs with Slater-Koster tables from dftb.org