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cf4be97 Sep 12, 2018
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@aradi @bhourahine
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Change Log

Notable project changes since release 1.3.1 (2017-02-22).

Unreleased

Added

  • Ability to perform ground state MD with excitation energies

Changed

Fixed

18.2

Added

  • Option for removing translational and rotational degrees of freedom in modes.
  • H5 correction for hydrogen bonds.

Changed

  • Updated parser version to 6.
  • Syntax for H5 and DampedHX corrections for hydrogen bonds unified.

Fixed

  • Compilation when socket interface disabled.
  • Stress tensor evaluation for 3rd order DFTB.
  • Tollerance keyword typo.
  • Corrected erroneous Lennard-Jones-dispersion for periodic cases (broken since release 1.3)
  • Forces/stresses for dual spin orbit.

18.1 (2018-03-02)

Added

  • MPI-parallelism.
  • Various user settings for MPI-parallelism.
  • Improved thread-parallelism.
  • LBGFS geometry driver.
  • Evaluation of electrostatic potentials at specified points in space.
  • Blurred external charges for periodic systems.
  • Option to read/write restart charges as ASCII text.
  • Timer for collecting timings and printing them at program end.
  • Tolerance of Ewald summation can be set in user input.
  • Shutdown possibility when using socket driver.
  • Header for code prints release / git commit version information.
  • Warning when downloading license incompatible external components.
  • Tool straingen for distorting gen-files.

Changed

  • Using allocatables instead of pointers where possible.
  • Change to use the Fypp-preprocessor.
  • Excited state (non-force) properties for multiple excitations.
  • Broyden-mixer does not use file I/O.
  • Source code documentation is Ford-compatible.
  • Various refactorings to improve on modularity and code clarity.

Fixed

  • Keyword Atoms in modes_in.hsd consider only the first specified entry.
  • Excited window selection in Cassida time-dependent calculation.
  • Formatting of eigenvalues and fillings in detailed.out and band.out
  • iPI socket interface with cluster geometries fixed (protocol contains redundant lattice information in these cases).

17.1 (2017-06-16)

Added

  • Add dptools toolkit.

Changed

  • Convert to LGPL 3 license.
  • Restructure source tree.
  • Streamline autotest suite and build system.

Fixed

  • Skip irrelevant tests that give false positives for particular compilation modes.
  • Make geometry writing in gen and xyz files consistent.