Post date: Apr 9, 2014 11:26:52 AM
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