0.8.3

Released 5 of April 2017.

Contributors

A total of 1 people contributed to this release. People with a “+” by their names contributed a patch for the first time.

  • Nick Papior

Pull requests merged

A total of 0 pull requests were merged for this release.

  • Fixed bug in __write_default (should have been _write_default)

  • API change in close functions, now ret_coord => ret_xyz, ret_dist => ret_rij

  • Added SparseCSR math operations work on other SparseCSR matrices Thus one may now do:

    >>> a, b = SparseCSR(...), SparseCSR(...)
    >>> aMb, aPb = a * b, a + b
    

    Which makes many things much easier. If this is used, you are encouraged to assert that the math is correct. Currently are the routines largely untested. Assistance is greatly appreciated in creating tests.

  • Geometries now _always_ create a supercell. This was not the case when an atom with no defined orbital radius was used. Now this returns a supercell with 10 A of vacuum along each Cartesian direction.