Fixed output of control file. Fixed some comments.
Fixed check of buffer overflow.
Raising and error from within an OpenMP loop will now immediately quit the code. Deferred error processing did not work, since buffer e.g. buffer overflows lead to subsequent segfaults. Also added a macro to pass Python errors back to Fortran.
Added functionality to pass Python errors back to Fortran.
Close log file before opening a new one.
Expose nebmax and nebavg setting (BOP internal neighbor list sizes) to the Python and LAMMPS user interface. I.e. neighbor list size can now be set by the user if a buffer overflow occurs.
C/Fortran interoperability fix. Would compile but warn about possible type mismatch.
gfortran fix. gfortran does not support optional argument in subroutines declared as bind(C).
Added tag C_PTR to neighbors and particles types. tag stores the pointer to the respective (attached) Python object for back-resolution. Also added more sanity checks, and a subroutine to return the number of elements in the calculation.
Initial Coulomb support. No Coulomb modules check in yet.
Use proper _atomistica namespace (was lacking the initial underscore). Renamed N_CLASSES to N_POTENTIAL_CLASSES.
Bug fix: TabulatedAlloyEAM was broken. Also added per-atom virial to this potential.
Use proper _atomistica namespace (was lacking the initial underscore). Renamed N_CLASSES to N_POTENTIAL_CLASSES.
Use proper _atomistica namespace (was lacking the initial underscore). Renamed N_CLASSES to N_POTENTIAL_CLASSES.
Use proper _atomistica namespace (was lacking the initial underscore). Renamed N_CLASSES to N_POTENTIAL_CLASSES.
Initial Coulomb support. No Coulomb modules check in yet.
Fixed documentation string.
More extensive Voro++ functionality: Works now for non-orthogonal cells and cells that have Lees-Edwards information attached.
Backporting of string formatting operations to Python 2.4
Detect Lees-Edwards information from the *info* dictionary of ASE's Atoms object.