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Revision History for pyniggli

Revision 0.1.7

  • Added last set of unit tests.

Revision 0.1.6

  • Added an option to print the steps taken to reduce the cell.
  • Updated the floating point tolerance to better reflect the original paper.
  • Changed the algorithm so that it now calculates the niggli G vector from the updated (partially reduced) lattice after each step to improve stability.
  • Changed steps 3 and 4 to work of integer values rather than the actual floats to improve stability.
  • Re-organized some of the condition checks to improve stability.
  • Added a printing of the original lattice vectors to the debug raises.
  • Changed _find_C3 and _find_C4 to static methods that take integers rather than floats.

Revision 0.1.5

  • Fixed issue reported in issue #5.
  • Updated the floating point tolerance to depend on cell volume.
  • Increased the number of allowed iterations to allow for larger cells.

Revision 0.1.4

  • Improved the tolerance on floating point comparisons in the Niggli condition checker.

0.1.3

  • Added Niggli condition checks to the subroutine. The class now issues a RuntimeError if the Niggli conditions aren't met.
  • Changed some of the comparisons to be np.allclose.

0.1.2

-Fixed the niggli reduction so that the values of the angles are used to contsruct the transformation matrix before they are reassigned. -Fixed condition 7 which was changing the value of C instead of B.

0.1.2

-Fixed niggli so that the columns and not the rows are used to colculate the constants. -Shortened the calls in the inequalities slightly.

0.1.1

-Fixed the call to swap in niggli.py.

0.1.0

-Created main niggli class and the subroutines needed to perform the niggli reduction.

0.0.1

-Created repo.