Difference between revisions of "Developers:Big changes"
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== mimus (post 6.x) ==
== mimus (post 6.x) ==
== 6.0 ==
== 6.0 ==
Revision as of 15:18, 4 May 2017
This page is for notes that will be used in preparing the page Manual:Updating to a new version after a release.
mimus (post 6.x)
- CUDA support.
- Template:Changeset: New format for Species block.
- Template:Changeset: The executable is always called "octopus," no longer "octopus_mpi" when compiled in parallel.
- Template:Changeset: Names of species options revised.
- Template:Changeset: A compiler supporting Fortran 2003 iso_c_binding is now required.
- Template:Changeset: Removed the
oct-rotatory_strengthutility. This utility is replaced by a new PropagationSpectrumType in
- Template:Changeset: Casida restart data now goes to a directory restart/casida, and a file kernel or kernel_triplet. Note: this breaks compatibility with restart data written by 4.1.x, though you can just create the directory and rename the files, and then it is compatible.
- Template:Changeset: K-points are now printed in relative coordinates to the screen and to the restart files. This commit breaks backwards compatibility for restarting open systems.
- Template:Changeset: This change breaks backwards compatibility of the restart files, if you want to fix an old occs file you need to add a column of zeros by hand after the column of eigenvalues.
- Template:Changeset: Removed the fft_alpha component from the simulation box. This is now read in the Poisson solver, where it belongs. This also breaks backward compatibility of the restart files. To fix it, one just needs to add or remove one line in the correct place from the mesh file.
- Template:Changeset: The partition is now split in two: inner points and boundary points. This is necessary to avoid strong load imbalance in communications. This breaks backward compatibility for the mesh partition restart, which is not too serious, as it is easy to recalculate it.
- Template:Changeset: Utilities will work even if compiled with MPI (since they no longer use it).
- Template:Changeset: If there are not enough orbitals to perform LCAO for all states, previously random wavefunctions were used. Now, LCAO is used for as many states as possible and the remainder are randomized.
- Template:Changeset: LCAO states in unocc are orthogonalized against gs states.
- Template:Changeset: As a side effect it breaks the backward compatibility of the mesh restart file. Nevertheless, as far as I could determine, this file is only read with open boundaries and frozen density, which are not widely used features.
- Template:Changeset: Format for file vib_modes/restart is changed.
- Many: Restart is completely reorganized. New variable allows finer control of restart.
- unocc mode can work starting just from a density, and thus can calculate states on a different k-grid than the one used for the gs calculation, as for bandstructure.
- Template:Changeset: Casida restart file is totally different from 4.0, avoiding problems with restarting with a different number of states.