Keeping a formal change log is new - started in version 3.10.
- Stop relying on the C++ 2011 standard, as surprisingly many compilers do not comply properly. This allows building with Anaconda Python on a Mac, where the default compiler does not include the c++ 2011 header files correctly.
- Fix a few installation issues: Really old system Python interfering (Issue #27) and failure to build with debugging Python (Issue #26).
- Update PTM module to latest version from https://github.com/pmla/polyhedral-template-matching (commit 2ea9c80).
- Compatibility with upcoming ASE release (iterimages method on Atoms object).
- Prevent compilation with versions of the Intel compiler known to be bad.
- Bug fix: Reusing an EMT calculator with atoms containing different elements could lead to crashes or even wrong results.
- Updates to the asap-sbatch script for submitting to some clusters (and let pip install it).
- Fix an incompatibility with ASE 3.15.0.
- Fix some compilation issues with some newer compilers.
- Add ability to set a RNG seed in Langevin dynamics, for deterministic MD runs. Thanks to Kasper P. Lauritzen for implementing this.
- Add analysis.findcluster and analysis.cutcluster modules (to be documented).
- Bug fix: PTM would sometimes crash (multiple bugs fixed).
- Bug fix: After a recent optimization, the dislocation setup module would lose the screw component of mixed dislocations 50% of the time.
- Bug fix: Langevin dynamics was totally broken when used with the FixAtoms constraints.
- Bug fix: The FixAtoms constraint was incorrectly written to Trajectory files, resulting in an unreadable file. It still does not work in parallel simulations.
- Bug fix: Optimized VelocityVerlet dynamics did not respect if the atoms had nonstandard masses.
- Updated test suite to reflect that the atomic masses in ASE have finally been updated to the latest IUPAC values (2016).
- Updated module for Creating nanocrystalline materials.
- Fix an issue where the Asap installtion script would fail on some Linux distributions if MPI was not available.
- Maintain compatibility with ASE version 3.13.
- Add BundleTrajectory.get_atoms_distributed message, see Input and output.
- Bug fix in PTMdislocation: classified atoms in stacking faults incorrectly.
- Return the ase.calculators.calculator.PropertyNotImplementedError if a propery is not defined by a calculator. With old ASE versions, return its own such exception - both are derived from NotImplementedError.
- Fix error in test suite that appeared with the upcoming NumPy version 1.12.0.
- Give a reasonable error message if one or more dimensions of the unit cell are zero (as produced by newest developer version of ASE).
- OpenKIM now supported in Python 3.X.
- More portable BundleTrajectory files (independent of Python version) with ASE 3.14 (supporting the Ulm backend for BundleTrajectory). Per default, also saves 50% on disk space by storing data in single precision.
- Bug fix: OpenKIM support was not enabled correctly when installing with setup.py.
- A 25% reduction in memory footprint (to approx. 800 bytes/atom for EMT), at no cost in performance (around 1% gain, actually).
- Fix the dislocation setup module for Python 3.
- Experimental support for compiling the EMT potential with Intel Math Kernel Library and GCC, giving almost as good performance as using the Intel compilers.
- Re-enable support for compiling with the Intel compiler for better performance.
- More reliable installation on different Linux distributions.
- Fixed PTMdislocation tool, so it works in parallel (PTM itself already worked)
- Parallel binary compiled with optimization everywhere.