Maciej Bartkowiak
Maciej Bartkowiak
**Is your feature request related to a problem? Please describe.** To extend the selection capabilities of the new selection mechanism in https://github.com/ISISNeutronMuon/MDANSE/pull/672, additional operations on trajectories should be implemented: 1....
**Is your feature request related to a problem? Please describe.** Once #672 has been merged, new selection will format will become available. As the next step, we will need a...
**Description of the error** Our unit test workflow seems to get stuck on the `ubuntu-latest` runner. We have 4 workflows on `ubuntu-latest`, for different versions of Python. Sometimes one out...
**Is your feature request related to a problem? Please describe.** MDANSE has its own database of atom properties. Neutron scattering lengths are given there, but they seem to be given...
**Is your feature request related to a problem? Please describe.** The current implementation of ChemicalSystem assigns labels to atom groups/clusters based on the chemical elements of the atoms included in...
**Is your feature request related to a problem? Please describe.** Previous versions of MDANSE used to include an analysis run which would run an McStas instrument and use the MDANSE...
**Is your feature request related to a problem? Please describe.** At the moment, atom selection allows the users to pick a subset of atoms on which to perform the analysis....
**Is your feature request related to a problem? Please describe.** At the moment MDANSE can calculate an infrared spectrum by considering dipole moments of individual molecules. There is no equivalent...
**Is your feature request related to a problem? Please describe.** There should be a way of plotting data stored in the trajectory file using the MDANSE plotter. **Describe the solution...
**Is your feature request related to a problem? Please describe.** At the moment it is possible to change the radii of atoms or the colours of atoms and background. However,...