Change log

Keeping a formal change log is new - started in version 3.10.

Next version

Version 3.10.8

  • 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).

Version 3.10.7

  • 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.

Version 3.10.6

  • 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.

Version 3.10.5

  • 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.

Version 3.10.3

  • Bug fix: OpenKIM support was not enabled correctly when installing with setup.py.

Version 3.10.2

  • 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.

Asap: Change log (last edited 2018-02-22 14:52:18 by JakobSchiøtz)