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Version 1.8.0 Major Release

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@leeping leeping released this 11 Mar 20:27
· 169 commits to master since this release

New features since v1.7.5

GitHub Actions CI (Matt Thompson)

  • Automated testing migrated from Travis to GitHub Actions.
  • Still needs the following for completeness:
  • EITHER putting the OE license back, OR changing the little remaining functionality that requires it over to SDF (should be possible now that OFFTK supports partial-charges-in-SDF). I'd think that the latter is a better choice since it will remove the need for an OE license in CI and will let @leeping allow PRs from forks.
  • Re-enabling Py27 tests (I'm mostly okay with letting this go)
  • Re-establishing double precision GROMACS builds

Reoptimize tool (John Stoppelman)

  • This script automates the process of identifying spurious energy minima in an optimized MM force field.
  1. The existing structures in the AbInitio targets are energy-minimized using the force field.
  2. QM single point calculations are performed on the energy minimized structures (includes script to write Psi4 input files).
  3. Results of QM calculations are processed into a new AbInitio target.
  4. Running ForceBalance using this new target will include the energy data on these new MM minima, allowing spurious minima to be removed.
  • Available under tools/Reopt

OpenMM Drude parameter optimization (John Stoppelman)

  • For OpenMM force fields containing Drude particle degrees of freedom, ForceBalance will ask OpenMM to energy-minimize the positions of Drude particles prior to evaluating properties.
  • Includes an example under 026_drude_water .

Support for fitting SMIRNOFF 1-4 scale factors (Simon Boothroyd)

  • Includes an example under 026_smirnoff_14_scale .

Minor changes

  • Fix a bug with vibrational mode reassignment (Hyesu Jang)
  • Migrate to the new OpenFF toolkit namespace package (Simon Boothroyd)