Maciej Bartkowiak
Maciej Bartkowiak
**Description of the error** DistHistCutoffWidget defines the maxium r that can be accessed in a simulation, based on the simulation box dimensions. This causes a crash when the trajectory has...
**Description of the error** A Density Profile analysis sets the length of the output x axis correctly, but does not detect that the atom positions are offset in respect to...
**Description of the error** Coordination Number analysis is derived from DistanceHistogram, same as the Pair Distribution Function. For the PDF we have changed the default limits of r to go...
**Is your feature request related to a problem? Please describe.** As far as I can tell, none of the q vector generators in MDANSE can create vectors along a path....
**Is your feature request related to a problem? Please describe.** Some users dealing with crystalline systems have measured inelastic neutron scattering data at specific values of H, K, L, dE....
**Description of work** Final changes before the beta release of MDANSE 2. **Fixes** 1. Updated version numbers of MDANSE and MDANSE_GUI, 2. Splash screen text changed to 'beta release', 3....
**Description of work** Until now ASE converter has ignored velocity values, even if they were present in the input trajectory. The converter has been extended to check for momenta of...
**Description of the error** When running CenterOfMassesTrajectory analysis on a DFTB water trajectory (from MDANSE-Examples), the resulting trajectory contains only hydrogen atoms. **Describe the expected result** I would expect the...
**Description of work** The GUI should detect trajectories which do not have a fixed unit cell, and warn the user that the analysis results may be incorrect. closes #764 **Fixes**...
**Description of work** Users reported problems trying to analyse MD simulations of systems containing 6Li. This PR is meant to enable calculations on atoms with a non-negligible imaginary component of...