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MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments

Results 225 MDANSE issues
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**Description of the error** After running the neutron dynamic total structure factor and loading up the MDA file into the plot window the preview is rotated by 90 degrees compared...

bug

**Is your feature request related to a problem? Please describe.** Add unit cell axes labels to the box in the 3D view. **Describe the solution you'd like** Something similar to...

enhancement
GUI

**Description of the error** Global motion filtered job fails with the following error. ``` Traceback (most recent call last): File "C:\Users\xcb63893\PycharmProjects\MDANSE\MDANSE\Src\MDANSE\Framework\Jobs\IJob.py", line 327, in run IJob._runner[mode](self) File "C:\Users\xcb63893\PycharmProjects\MDANSE\MDANSE\Src\MDANSE\Framework\Jobs\IJob.py", line 216,...

bug

**Description of the error** When running a mean square displacement job the percentage complete can go over 100%. **Additional details** ![Animation13](https://github.com/ISISNeutronMuon/MDANSE/assets/14276033/4a96a47a-1da9-49e4-9a65-b0e405da2ec4)

bug

**Is your feature request related to a problem? Please describe.** There are some part of the GUI can take some time to load up which can cause the main window...

enhancement
GUI

**Is your feature request related to a problem? Please describe.** Currently, MDANSE only determines whether something is an molecule or bulk structures based on the input file of the converter...

enhancement

**Is your feature request related to a problem? Please describe.** At the moment there is no bonding and atom information in MDANSE. It might be useful to be able to...

enhancement

**Is your feature request related to a problem? Please describe.** There is different amount of information provided about the system by different MD engines, which requires some converters to compensate...

enhancement

**Is your feature request related to a problem? Please describe.** Since plotting is an important part of the MDANSE workflow, it should be a tab. **Describe the solution you'd like**...

enhancement

**Is your feature request related to a problem? Please describe.** It should be possible to change at least the atom types in the chemical system definition. A window/dialog or a...

enhancement