List view

• 1.3

  Speedup of the code and improved benchmark and timing.

  Due by June 1, 2023

  •3/4 issues closed
  75% complete1 open3 closed

• 1.2

  The 1.2 version of python-sscha. Bugfixes, cleanup of documentation, and a better user experience. The main target of this version would be: 1. A much more complete cluster interface, and the possibility to inherit the cluster class to add different calculators from quantum espresso. 2. A better I/O with the new powerful line-minimization introduced in 1.1, to avoid the gear wheel like oscillations in the frequencies, free energy, and gradients when plotting the results. (just select only the good steps). 3. New interface with the cellconstructor calculators working with mpirun (ASE FileIOCalculator from the last version does not).

  No due date

  •15/19 issues closed
  78% complete4 open15 closed

• Official Release

  The official release of the python-sscha code, version 1.0. Within this version, all the currently active bugs will be fixed, and a full test suite should be provided. It will include the standard SSCHA minimization on bulk systems, with free energy hessian calculations. This is the stable release of the code.

  Due by November 1, 2021

  •9/9 issues closed
  100% complete0 open9 closed