February 28th, 2019
The parameters application.verbose and simulation.skip_simulation are deprecated now. The groups adf/adf_intensities, cbed/cbed_intensities, and adf/center_of_mass now have a dimension for energy loss. It is usually 1 unless plasmon scattering feature is used.
- 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 Hybrid Parallelization model. 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 Structure of a simulation for more information.
- Single plasmon scattering.
- 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¶
March 23rd, 2018 March 21st, 2018
- Bug fixes
- Changed chunking of the ADF variable
March 9th, 2018
I’m releasing this version as 4.0.0, but neither the input nor output files changed. The parameter precision has become deprecated and there is a parameter tmp-dir. Please see the documentation.
- Removed option for double precision. When requested, this may be re-introduced, but it slowed down compilation times and made the code significantly more complicated. The multislice algorithm with all its approximations, including the scattering factor parametrization, is not precise enough to make the difference between single and double precision significant.
- Improved the Wave class, so that some important parts can now be vectorized by the compiler.
- Introduced some more caches, so that performance could greatly be improved. STEMsalabim should now be about twice as fast as before.
- Results of the MPI processors are now written to temporary files and merged after each configuration is finished. This removes many MPI calls which tended to slow down the simulation. See the –tmp-dir parameter.
- Moved the Element, Atom, and Scattering classes to their own (isolated) library libatomic. This is easier to maintain.
- Simplified MPI communication by getting rid of serialization of C++ objects into char arrays. This is too error-prone anyway.
- Added compatibility with the Intel parallel studio (Compilers, MKL for FFTs, Intel MPI). Tested with Intel 17 only.
- Some minor fixes and improvements.
STEMsalabim 3.1.0, 3.1.1, 3.1.2, 3.1.3, 3.1.4¶
February 23nd, 2018
- Added GPL-3 License
- Moved all the code to Gitlab
- Moved documentation to readthedocs.org
- Added Gitlab CI
STEMsalabim 3.0.1 and 3.0.2¶
February 22nd, 2018
- Fixed a few bugs
- Improved the CMake files for better build process
January 3rd, 2018
- Reworked input/output file format.
- Reworked CBED storing. Blank areas due to bandwidth limiting are now removed.
- Changes to the configuration, mainly to defocus series.
- Compression can be switched on and off via config file now.
- Prepared the project for adding a Python API in the future.
- Added tapering to smoothen the atomic potential at the edges as explained in I. Lobato, et al, Ultramicroscopy 168, 17 (2016).
- Added analysis scripts for Python and MATLAB to the Si 001 example.
August 1st, 2017
- Changed Documentation generator to Sphinx
- Introduced a lot of memory management to prevent memory fragmentation bugs
- split STEMsalabim into a core library and binaries to ease creation of tools
- Added diagnostics output with –print-diagnostics
- Code cleanup and commenting
April 20th, 2017
- Added possibility to also save CBEDs, i.e., the kx/ky resolved intensities in reciprocal space.
- Improved documentation.
- Switched to NetCDF C API. Dependency on NetCDF C++ is dropped.
- Switched to distributed (parallel) writing of the NC files, which is required for the CBED feature. This requires NetCDF C and HDF5 to be compiled with MPI support.
March 27th, 2017
- Lots of code refactoring and cleanup
- Added Doxygen doc strings
- Added Markdown documentation and
make doctarget to build this website.
- Refined the output file structure
- Added HTTP reporting feature
fixed_slicingoption to fix each atom’s slice througout the simulation
- Got rid of the boost libraries to ease compilation and installation
November 18th, 2016
- Initial release.