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In #672 and #624, we discussed how the Steinhardt order parameter treats particles with zero neighbors. Steinhardt assigns a value of NaN. We need to check to see how other methods (Hexatic, Translational, SolidLiquid, LocalDescriptors) handle cases with zero neighbors.
The follow-up PR would basically be to review freud for other methods where this problem could arise and copy over the tes
A python script that solves the one dimensional time-independent Schrodinger equation for bound states. The script uses a Numerov method to solve the differential equation and displays the desired energy levels and a figure with an approximate wave function for each of these energy levels.
GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
Currently the marker size for the particles in the mpl plots is deteremined based on the size of the simulation cell. However, with the release 1.1, it is now possible to change the forcefield and the values of A and B, therefore requiring the particle marker size to scale with both the simulation cell size and the nature of the potential model.
A C++ library to implement the "virtual-move" Monte Carlo algorithm for approximating the dynamical evolution of systems of strongly interacting overdamped particles.
In #672 and #624, we discussed how the Steinhardt order parameter treats particles with zero neighbors. Steinhardt assigns a value of
NaN. We need to check to see how other methods (Hexatic, Translational, SolidLiquid, LocalDescriptors) handle cases with zero neighbors.