v2.2.8

This release include following features:

• additional control over the solver for pertubation trajectories
• possibility for qff-input-ei to read charges from denspart generated numpy zipped results file (.npz)

as well as following bugfixes:

• bug in valence.py for dihedrals in high symmetry case (i.e. 180°)
• typo in perturbation.generate
• missing numpy import in scripts.py

v2.2.7

This release includes following new features:

• configuration setting dont_traj to avoid construction of certain perturbation trajectories
• option --enforce-ffatypes to enforce the atom type of some atoms overriding possible automatic assigniation methods

It also includes a compatibility patch for:

• yaff 1.6.0 regarding pickling of the pertubation trajectories

Finally following fixes wer also included:

• bug preventing from specifying list of atom types with --ffatypes
• bug regarding energy noise on perturbation trajectory during parameter estimation
• bug related to bending angles of exactly 180 degrees

v2.2.4

Update the handling of how to locate data files

v2.2.3

This version features some small new features and small updates/bugfixes:

• added option to keep rest values of cross terms consistent with rest values of diagonal terms
• add option to remove cross terms when corresponding diagonal terms have negative force constants
• add option to specify the ei scales in qff-input-ei
• included control over convergence for the construction of perturbation trajectory
• several smaller fixes and updates in the code
• several fixed typos and updates in the documentation

v2.2.1

This release is described in the following published paper:

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of Metal Organic Frameworks, L. Vanduyfhuys, S. Vandenbrande, J. Wieme, M. Waroquier, T. Verstraelen, V. Van Speybroeck, Journal of Computational Chemistry
http://dx.doi.org/10.1002/jcc.25173

Version 2.1.4

Includes better description of bend terms with rest values of 180 degrees. Also contains some bugfixes and cleaning.

v2.0.1

Small change in guess_ffatypes high level