Adds the standard deviation of magnetisation for each material (flag = output:material-standard-deviation) to allow for checking if systems are in an equilibrium. Includes manual entry.
Rewrites the tokenizer when reading input files, to take advantage of "strktok". This should help the function to be more concisely understood.
Moved the switches for input commands to more relevant files, preventing them from all being in one long list, hopefully to aid in maintainability.
Added a column-headers option, to output column headers on data, to aid in the cases of a large number of materials, or in a large number of outputs. Currently these don't obey the fixed-width rules due to not being floats, but it is probably sensible to handle the formatting in a unified central section of code, rather than in each output method. This would allow the setting of widths for these column headers to be implemented more easily.
Adds the standard deviation of magnetisation for each material (flag = output:material-standard-deviation) to allow for checking if systems are in an equilibrium. Includes manual entry.
Rewrites the tokenizer when reading input files, to take advantage of "strktok". This should help the function to be more concisely understood.
Moved the switches for input commands to more relevant files, preventing them from all being in one long list, hopefully to aid in maintainability.
Added a column-headers option, to output column headers on data, to aid in the cases of a large number of materials, or in a large number of outputs. Currently these don't obey the fixed-width rules due to not being floats, but it is probably sensible to handle the formatting in a unified central section of code, rather than in each output method. This would allow the setting of widths for these column headers to be implemented more easily.