changelog.txt

1.1beta2
 *** QUASI-BAYESIAN DIPOLE FIELD ANALYSIS! ***
 * It is now possible to constrain muon sites with respect to atomic positions.
 * Histogramming functions added.
 *** DRAWING! ***
 * Now automatically draws bonds between atoms of a certain type, or with a certain label. Customise colour and size.
 * Kill menu to delete unwanted atoms and bonds, including 'mass kill' function.
 *** SWISHNESS! ***
 * IMPORT CRYSTAL DATA FROM CIF FILES! (requires Python module PyCifRW)
 * Label atoms with element names, and subsequent characters to distinguish atoms are ignored by the visualisation routines--so F1 appears as a green fluorine, but can be distinguished when specifying muon site constraints, adding bonds etc.
 * On Windows and Linux, simply press a key, rather than key then return, to select a menu option.
 * Now just type 'mmcalc' at the Windows command line to start the program.
 * Perform dipole calculations with previously-generated vcrystral files.
 *** UNDER THE BONNET/BUGFIXES! ***
 * 'current' directory now only contains one file, session.json.
 * numpy module renamed np in main program.
 * Loop bug fixed--no longer loads every value from a CSC *.tsv value as many times as there are columns in that file! Achieved by removing a single erroneous tab.

1.0.5.1
 * Fixes accidental missed variable name change which stops the program calculating dipole fields!

1.0.5
 *** CRYSTAL STRUCTURE FILES WILL NO LONGER OPEN UNLESS THEY ARE CALLED '*-crystal-structure.json' where * is a wildcard for any name you like. MmCalc will automatically add this to new files, so there is no need to append it when asked to specify a filename. ***
 *** Truly spherical crystals will be built where alpha,beta,gamma != 90 degrees ***
 * Total redevelopment of the visualisation controls
  * A new menu devoted entirely to it
  * Customisation of atom colour, size, opacity...
  * Rationalisation of the functions controlling visualisation
  * 3D stereo options!!!
  * POV-Ray export
 * Can now read TSV files regardless of type of line break (Linux: \n, Windows: \r\n, Mac: \r) used
 * Convergence test now tries 10 points rather than 3
 * Even more bugfixes!
  * All non-magnetic ions are now removed when building vcrystals...previously the 0th remained regardless of moment or absence thereof.

1.0.4
 * Doesn't write NaNs to *-dipole-field.tsv, because some versions of NumPy crash on numpy.float('nan') and they're essentially useless anyway.
 * csc module writes more metadata to output files.
 * More minor bugfixes.

1.0.3
 * Massive speed increase in the loop which calculates dipole fields (~50-100x) thanks to executing the loop entirely in NumPy rather than as a Python for loop.
  * See http://stackoverflow.com/questions/2586749/what-is-the-most-platform-and-python-version-independent-way-to-make-a-fast-loop
 * Some minor bugfixes

1.0.1
 * can now draw fields between selected values, so you can draw fields where infinities are present.