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2019-05-07Remove intmat_set_all_3x3()Thomas White
2019-03-11Change matrix notation to match ITA chapter 5.1Thomas White
2019-03-11tests/transformation_check: Tidy up and be louderThomas White
2019-03-11Keep track of the "un-centering" matrix, as well as the "centering"Thomas White
This makes it easy to reverse the transformation, if required, which it is when comparing centered cells.
2019-03-11Be clear about whether functions need rational or integer transformationsThomas White
2019-03-11Use IntegerMatrix for all unit cell transformationsThomas White
Get rid of UnitCellTransformation, a thin wrapper which didn't do anything.
2017-09-06tests/transformation_check: Check lots more thingsThomas White
2014-01-20RNG overhaulThomas White
Previously, we were using random(), which is really really bad.
2012-10-02Finishing tweaks for uncentering stuffThomas White
Today, I have mostly been having my life made difficult by the PDB's invention of "H centering".
2012-10-02Finish transformation_checkThomas White
2012-10-02More work on transformationsThomas White