# 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) # New features in v1.7.5 - This release adds support for `openff-recharge`, a new target for fitting charges and bond charge corrections developed by Simon Boothroyd as part of Open Force Field. (see https://github.com/openforcefield/openff-recharge) - A new example calculation has been added under `studies/025_openff_recharge`. - The `abinitio` target has been refactored to simplify the different ways in which MM energies can be fitted to QM energies. A new option has been added `energy_mode` where the possible values are `average` : Subtract out the mean gap (default). `qm_minimum` : Reference all MM and QM energies to the structure with minimum QM energy. `absolute` : Use absolute energies in fitting, do not subtract out any energy gap. When `qm_minimum` is selected for `energy_mode`, negative values of (MM-QM) energy can be given greater weight using the `asymmetry` option. Improved convergence criteria so that step size criterion can be satisfied before actually evaluating the objective function at the next step (see comments in code). # Minor changes in v1.7.4 This release provides compatibility with the Open Force Field Toolkit (OFFTK) v0.7.0, and breaks compatibility with earlier versions. The README has been updated with conda-forge installation instructions. # Minor changes in v1.7.3 Fix setup.py to raise an error when numpy and scipy cannot be imported. # New features in v1.7.2 Improved convergence criteria so that step size criterion can be satisfied before actually evaluating the objective function at the next step (see comments in code). # Minor changes in v1.7.2 Updates the evaluator target to use the syntax of the full openff-evaluator release rather than the beta syntax. Updated molecular weights and physical constants to most recent recommended values from CODATA and NIST. Improved error checking in .xyz parser in molecule.py ForceBalance-formatted vibrational data can now be read as input (in addition to being written as output). # New features in v1.7.1 propertyestimator interface code has been migrated to new openff-evaluator (Simon Boothroyd) # Minor changes in v1.7.1 Enable saving of MM optimized geometries in optimized geometry targets (Hyesu Jang) Start adding reference output files from current and previous versions (Lee-Ping Wang)