Maciej Bartkowiak
Maciej Bartkowiak
**Description of the error** MDANSE_GUI uses qtpy, and should work with PyQt5, PyQt6, PySide2 and PySide6. However, on platforms where PyQt6 is not available and PyQt5 has to be used...
**Is your feature request related to a problem? Please describe.** We are planning a batch test of all the analysis runs, in order to check how they scale with the...
**Is your feature request related to a problem? Please describe.** Following user feedback, we need to improve several features of the GUI. **Describe the solution you'd like** - adjustments are...
In the long run MDANSE should include a database of neutron scattering instruments, which can be used for selecting analysis parameters. The intention is to enable realistic calculation of neutron...
**Is your feature request related to a problem? Please describe.** The temperature of the system is one of the most basic properties that the users need to know, and should...
**Description of the error** I have run the Density of States on a trajectory of SrTiO3. Here are the results, depending on the atom selection:  Each one of those...
**Description of work** The most difficult part of the analysis input at the moment is the q-vector definition. This PR creates a list of parameter profiles, which will initialise resolution...
**Description of work** In case no unit cell was defined for a system (or the cell is set to 0), calculates the maximum r in DistHistCutoffConfgurator from the span of...
**Description of the error** If a trajectory contains 1 atom of a specific element, the partial PDF for this atom will be NaN, and subsequently the total PDF will also...
**Is your feature request related to a problem? Please describe.** At the moment we support two trajectory formats: H5MD and MDF. The former stores charge information, and the latter does...