v0.8.3
-
Fixed bug in __write_default (should have been _write_default)
-
API change in
close
functions, nowret_coord
=>ret_xyz
,
ret_dist
=>ret_rij
-
Added
SparseCSR
math operations work on otherSparseCSR
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 creatingnosetests
. -
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.