Commit ed4aa65f authored by Jan Oliver Oelerich's avatar Jan Oliver Oelerich

Preliminary Changelog of SSB 5.0

parent eb0b93ed
......@@ -8,6 +8,39 @@ January XX, 2019
I'm releasing this version as 5.0.0, but neither the input nor output files changed (significantly).
The parameters `application.verbose` and `simulation.skip_simulation` are deprecated now.
- Speed improvements by increasing the grid sizes to match efficient FFT sizes. Note, that this may result
in a higher simulation grid density than specified in `grating.density` parameter!
- Alternative parallelization scheme, see :ref:`parallelization_scheme`. When appropriate, different MPI procs
now calculate different frozen phonon configurations / defoci in parallel. This reduces the required amount
of communication between the processors.
- Automatic calculation of `center of mass` of the CBEDs for all ADF points. The COMs are calculated when
`adf.enabled = true` and stored in the NC file next to `adf/adf_intensities` in `adf/center_of_mass`. Unit is mrad.
- New executables `ssb-mkin` and `ssb-run`. The former prepares an **input** NC file from which the latter can run
the simulation. This has multiple advantages. See :ref:`simulation-structure` for more information.
Other changes
- Removed `application.verbose` parameter.
- Removed `simulation.skip_simulation`.
- Ability to disable thermal displacements via `frozen_phonon.enable = false` parameter.
- Fixed a serious bug with the integrated defocus averaging.
- Input XYZ files can now contain more than one space or TAB character for column separation.
- Removed Doxygen documentation and doc string comments.
- Default FFTW planning is now `FFTW_MEASURE`. This improves startup times of the simulation slightly.
- Changed the chunking of the `adf/adf_intensities` and `cbed/cbed_intensities` variables for faster write speed.
- Added `AMBER/slice_coordinates` variable to the output file, that contains the `z` coordinate of the upper boundary
of each slice in nm.
- Removed HTTP reporting and CURL dependency.
- Significant code refactoring and some minor bugs fixed.
- Improved documentation.
STEMsalabim 4.0.1, 4.0.2
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