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2019-03-14More ZMQ/MsgPack logic fixesThomas White
2019-03-14Fix variable initialisation and decision about data sourceThomas White
2019-03-14Add config.h entries for ZMQ and MsgPackThomas White
2019-03-14Compile cleanly without Msgpack or ZMQThomas White
2019-03-14More MessagePack tidy up / error checkingThomas White
2019-03-14Fix typoThomas White
2019-03-14Clean up MessagePack stuffThomas White
2019-03-14Connect up hooks for unpacking MsgPack dataThomas White
2019-03-14Don't always dereference filename_p_eThomas White
2019-03-14Exit cleanly if connection failsThomas White
2019-03-14ZMQ connection and setup stuffThomas White
2019-03-14Initial zmq.cThomas White
2019-03-13cell_transform_rational: Complain if matrix is singularThomas White
2019-03-13determine_centering: Check 1,1,1 in both directionsThomas White
The original centering must be able to provide a lattice point for 1,1,1 in the new centering. The new centering's 1,1,1 point must also map to a lattice point in the original centering. Note that it's no use checking 0,0,0, because it'll just be a load of zeroes.
2019-03-13cell_tool: Reject singular transformation matrixThomas White
2019-03-13cell_tool --transform: Write output cellThomas White
2019-03-13cell_tool: Accept unconventional cellThomas White
2019-03-13validate_cell: Allow to tell the difference between serious problems and ↵Thomas White
warnings
2019-03-13Remove intmat_solve_rationalThomas White
Not used anywhere
2019-03-13Rename m to P, to match documentation (including ITA)Thomas White
2019-03-13Rename rtnl_mtx_solve and rtnl_mtx_mult to make their purpose clearerThomas White
2019-03-13Fix matrix notation in symmetry operationsThomas White
2019-03-12Rename intmat_intvec_mult to transform_indicesThomas White
2019-03-12Get rid of two unused functionsThomas White
2019-03-12TakeTwo: Restore correct matrix multiplication for solutionThomas White
2019-03-11TakeTwo: take change in IntegerMatrix notation into accountThomas White
2019-03-11Remove commented codeThomas White
2019-03-11Get rid of cell_transform_gsl_reciprocal()Thomas White
It's confusing to have matrices acting on both real and reciprocal vectors. Let's standardise instead on transformations always applying to real-space cells. It was only used in one place.
2019-03-11Change matrix notation to match ITA chapter 5.1Thomas White
2019-03-11tests/transformation_check: Tidy up and be louderThomas White
2019-03-11cell_tool: Improve messagesThomas White
2019-03-11Add a commentThomas White
2019-03-11Single point of truth for matrix memory layoutThomas White
2019-03-11Fix typoThomas White
2019-03-11cell_tool: Add documentation for --transformThomas White
2019-03-11Add remaining centering types and finalise centering determinationThomas White
2019-03-11Automatic centering determination after transformationThomas White
2019-03-11cell_tool: Implement --cell-choicesThomas White
2019-03-11cell_tool: Add --transformThomas White
2019-03-11Initial centering determinationThomas White
2019-03-11More tidying up of cell comparisonThomas White
2019-03-11Find the best cell match, not just the first oneThomas White
2019-03-11Tidy up cell comparisonThomas 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.
2019-03-11Add rtnl_mtx_identity()Thomas White
2019-03-11New way of doing cell comparisons, similar to match_cell()Thomas White
2019-03-11Fix tolerances (again)Thomas White
2019-03-11Consider fractional cell lengths during comparisonThomas White
This is WAY too slow. Need another algorithm.
2019-03-11cell_tool --find-ambi: Work without -yThomas White
It's not super-helpful, but the manual say it works, so...
2019-03-11Better handling of multiple symop errorThomas White
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