- New functionality:
- Possibility to fix/protect certain interaction potentials from correction, i.e. exclude a potential
from update within the inverse procedure, is introduced. This gives possibility to use potentials
parametrized previously in other simulations, and calculate only those potentials that yet missing
in the new system.
- New file formats:
- A new file format (compared to versions 1.*) for [RDFnPOT]RDFs/potentials is introduced and
old formats are depreciated (the conversion tools are [ConvertPot]provided). A new format is
also introduced for [magic.inp]MagiC-core input file, while keeping limited compatibility
with the old format. The new input file format is a free text based, case insensitive and supports comment
lines (starting with
! or #) and empty lines. The total number of parameters was reduced and
the parameters got more self-explanatory names. The old parameter names are supported as well. The RDF
calculation tool [rdf]rdf.py also got a revised format of the [rdf.inp]input file,
which provides automatic generation of the atom pairs lists used for each specific RDF. The new rdf.py is
completely written in Python (the Fortran part was overtaken by numpy), which made it faster and also
removed compatibility issues with MacOS.
- Improved error reporting:
- The error reporting was significantly improved and became (hopefully) more tolerant to the user-provided input.
