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- Major reorganisation with many new features and reduction of memoery usage.
- Analytic box length derivatives for subroutine ljpshiftbin, atom type LS.
Keyword FRACTIONAL sets fractional coordinates in box length optimisation for
constant pressure runs.
- Bugs fixed in RKMIN and BSMIN steepest-descent routines.
- Fixed point group assignment from some
groups.
- Subroutine changep to change parameters during a run is now called from
potential.
- RESTART keyword removed.
- PARALLEL, BFGSSTEPS, PATH, DUMPPATH, READPATH, CALCRATES, STOPFIRST, CONNECT and
NEB keywords added.
David Wales
2002-10-28