Florian Weik
Florian Weik
For particle observables the selection and filtering of the particles should be independent of what is calculated. These are those currently derived from `Obsevables::PidObservable`, and are already a separate class...
The code in the core library should be split into src, include and tests folders. This allows for public (those in include) and private (those in src) header files and...
Because espresso finds bond partners by an index, and not by spatial neighbor search it is sufficient for bond partners to be present (real or ghost) on the node where...
Currently the behavior of the LB and the Langevin thermostat differ in that the latter does use per partticle gamma's and particle anisotropy, while the former only support a global,...
The actual interaction potentials should be separated from generic properties like cutoff, offset and shift. This is independent from each other, would give all potentials shifts and cutoff and would...
~~and derived values~~. The time step should be parameter of the integration command.
Both ELC and MMM2d lack basic physic tests. They are only compared against each other, but ELC's implementation is mostly just copied from MMM2d, so this does not add confidence....
To help with #3104, it should be possible to set bounds on the cutoff for P3M tuning.
Boost voted in a very powerful histogram library for the next release which Espresso might benefit from. We should look into this at some point. [boost.histogram](http://hdembinski.github.io/histogram/doc/html/index.html).
Currently NPT uses it's own pressure calculation integrated into the force calculation. This is a duplication and has diverged, so that NPT does not use the same pressure as calculated...