MDANSE
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ISISNeutronMuon
MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
**Is your feature request related to a problem? Please describe.** A frequently request is to implement a way to calculate phonon dispersion from an MD trajectory. This type of calculation...
**Is your feature request related to a problem? Please describe.** Currently, the correlation calculation is done so that the number of configurations it averages over is different for different times...
**Description of the error** According to the documentation (https://mdanse.readthedocs.io/en/protos/pages/structure.html#pair-distribution-function), the pair distribution function job also calculates the radial distribution function. I ran the pair distribution function job with a water...
Both the trajectory and chemical system object codes are both quite convoluted and need either replacement or some refactoring. Here are some problem with the chemical entity and trajectory objects...
**Description of the error** On a mac, it seems that the open dialogue for the plotting interface is in the top-bar not the main bar. This is probably due to...
**Description of the error** Some jobs have the weight setting available to be used such as the radius of gyrations. However, by looking at the code it is not being...
**Description of the error** The documentation for some analysis jobs are not consistent and need to be corrected. Additionally it will be worth checking that the theory behind these jobs...
**Description of the error** Update the documentation to explain the meaning of some example weight settings that could be used. **Additional details** Documentation: 
**Description of the error** When I run a trajectory conversion MDT files are created before completion. When the conversion jobs are deleted the MDT files are not cleaned up. **Describe...
**Description of the error** The standard installation of MDANSE_GUI from pypi results in a situation where the mdanse_gui script fails to create the main window on an openSUSE Linux machine...
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MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments