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thirdorder.py v0.9.5

posted Apr 9, 2014, 4:26 AM by Jesús Carrete Montaña
thirdorder.py v0.9.5 has been released. It contains several major improvements over v0.9.4:
  • Avoid out-of-memory problems by making lists start out small
  • Minimize sum of squared relative corrections to anharmonic IFCs when enforcing translational symmetry. This criterion works better than our previous choice when dealing with long cutoffs
Minor changes include:
  • Make 3RD.POSCAR.* files more readable
  • Fix a rank problem that prevented compilation with gfortran 4.9. Thanks go to Prof. Marco Buongiorno Nardelli for reporting this
  • Improve setup.py
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