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v0.8.2
·
287 commits
to master
since this release
Bug fixes
Incorrect application of shifted-force cutoff solved
New features
Integrator for Brownian dynamics.
Integrator for gradient descent.
Integrator for NVU dynamics.
Variable strain rate for SLLOD
calc_dynamics can handle Lees-Edwards boundary conditions.
Tabulated pair potentials.
extract_scalars superseesed by ScalarSaver.extract(), see examples/read_scalar_data_from_h5.py
TrajectorySaver enhanced to allow saving of velocities and forces.
TimeScheduler's implemented to control when output is done (for now only in TrajectorySaver).
examples/visualize.py for 3D visualization using ovito.
examples/plot_pkls.py for plotting data from several simulations.
Other
Updates to output h5 format
Update the format of the dictionary returned by CalculatorRadialDistribution.read()