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Minor release version 0.9.6
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@leeping leeping released this 17 Apr 14:36
· 628 commits to master since this release
0.9.6
5f023d2

Major changes:

  • Minimum energy conical intersection / crossing point optimization will now work for all engines. The CLI has changed: provide a second input file to compute the second state for optimizing the crossing point.
  • Optimizations that fail to converge or produce errors in the underlying QC code now raise exceptions and cause geomeTRIC to exit with error codes. @yudongqiu
  • Internal API for Engine objects has changed. Previously Engine.calc() returns the energy and gradient as a 2-tuple. Now it returns a dictionary containing a minimum of 2 key/value pairs as: {'energy':energy, 'gradient':gradient}.
  • Custom convergence criteria are now available via the CLI and JSON API. Provide the name of a hard-coded set of criteria, and/or custom individual criteria for energy, grms, gmax, drms, dmax. Individual criteria will override the values provided by the set. The default convergence criteria come from the GAU set (same values compared to before). Additional criteria sets are defined in the code located here: https://github.com/leeping/geomeTRIC/blob/master/geometric/optimize.py#L799 . @jthorton

Minor changes:

  • Handlers no longer print newlines by default. Newline characters are added by hand to the end of each logging message where they are needed.
  • Improvements to molecule.py and nifty.py imported from other packages
  • Improved handling of TeraChem guess files
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