ISISNeutronMuon/MDANSE

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MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments

Stars: 29
Forks: 8
Open beginner issues: 0
Indexed issues: 96
Avg merge: 2d 12h
Merged PRs (30d): 9

Dominant language: Python
License: GPL-3.0
Last GitHub push: Sep 15, 2026
Latest indexed: Sep 17, 2026
Contributing guide: No contributing guide
Code of conduct: No code of conduct
Beginner labels: good first issue

Open All

96 open issues indexed

create UML diagrams for the software Open

documentation good first issue

ISISNeutronMuon/MDANSE#4 · 3 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
create workflow documentation/diagram(s) Open

documentation good first issue

ISISNeutronMuon/MDANSE#10 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
Add information on how to contribute Open

documentation styling

ISISNeutronMuon/MDANSE#53 · 0 comments · 0 reactions · 1 assignee · Indexed Sep 17, 2026
ENHANCEMENT: Add a way to change a default input/output file paths and names Open

enhancement

ISISNeutronMuon/MDANSE#57 · 2 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
ENHANCEMENT: Add instrument resolutions of specific instruments Open

enhancement

ISISNeutronMuon/MDANSE#76 · 16 comments · 0 reactions · 2 assignees · Indexed Sep 17, 2026
Improve GUI Explanations and Update Documentation with New Features Open

enhancement

ISISNeutronMuon/MDANSE#262 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
Enhance Explanations in "Analysis: Dynamics," "Analysis: Structure," and "Analysis: Other Options" Sections Open

enhancement

ISISNeutronMuon/MDANSE#268 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
Add Screenshots to "Glossary Explanations" Sections Open

enhancement

ISISNeutronMuon/MDANSE#272 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
MDANSE_GUI tray icon and send to background on window close. Open

enhancement

ISISNeutronMuon/MDANSE#276 · 0 comments · 0 reactions · 1 assignee · Indexed Sep 17, 2026
[ENHANCEMENT] 3D Viewer atom list should be a tree Open

enhancement GUI

ISISNeutronMuon/MDANSE#317 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[BUG] Clean up trajectory files on job termination. Open

bug enhancement

ISISNeutronMuon/MDANSE#342 · 0 comments · 0 reactions · 1 assignee · Indexed Sep 17, 2026
[BUG] Problems starting MDANSE_GUI on openSUSE with Wayland Open

bug enhancement GUI

ISISNeutronMuon/MDANSE#414 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Phonon dispersion/dynamical matrix calculation Open

enhancement new calculation

ISISNeutronMuon/MDANSE#436 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] DASK and MDANSE Open

enhancement

ISISNeutronMuon/MDANSE#443 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Q vector generation: path in reciprocal space Open

enhancement framework

ISISNeutronMuon/MDANSE#446 · 3 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Q vector generation: load a user-provided array Open

enhancement

ISISNeutronMuon/MDANSE#458 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Add packing/supercell option to the 3D viewer. Open

enhancement GUI

ISISNeutronMuon/MDANSE#500 · 0 comments · 0 reactions · 1 assignee · Indexed Sep 17, 2026
[ENHANCEMENT] MDANSE_GUI close; running job behaviour. Open

enhancement GUI

ISISNeutronMuon/MDANSE#504 · 0 comments · 0 reactions · 1 assignee · Indexed Sep 17, 2026
[ENHANCEMENT] Update MDANSE so that log files are always created even with bad inputs. Provide hints about problems with the settings. Open

CLI enhancement

ISISNeutronMuon/MDANSE#519 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[BUG] How should we deal with the total results when the weight normalization is close to zero or zero? Open

bug question

ISISNeutronMuon/MDANSE#530 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Grey out jobs that can't be run for the selected trajectory. Open

enhancement good first issue

ISISNeutronMuon/MDANSE#555 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[BUG] Atom property changes are lost when the trajectories are changed. Open

bug

ISISNeutronMuon/MDANSE#567 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[BUG] Average structure job for simulation without a unit cell Open

bug

ISISNeutronMuon/MDANSE#578 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Update the radius of gyration job so that is relevant to SANS experiments Open

enhancement

ISISNeutronMuon/MDANSE#591 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Desktop icon for Linux Open

enhancement

ISISNeutronMuon/MDANSE#594 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Save modified trajectory visualisation settings Open

enhancement framework GUI

ISISNeutronMuon/MDANSE#598 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[BUG] Kill MDANSE job when 'No space left on device' errors occur. Open

bug enhancement

ISISNeutronMuon/MDANSE#606 · 1 comment · 0 reactions · 1 assignee · Indexed Sep 17, 2026
[ENHANCEMENT] Trajectory plotting Open

enhancement framework GUI

ISISNeutronMuon/MDANSE#609 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Update the MDAnalysis/MDTraj coordinate input widget and configurator Open

enhancement

ISISNeutronMuon/MDANSE#612 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Update MDAnalysis converter Open

enhancement

ISISNeutronMuon/MDANSE#621 · 0 comments · 0 reactions · 1 assignee · Indexed Sep 17, 2026
[BUG] Running a few trajectory conversions at the same time might cause their files to not be written Open

bug converters

ISISNeutronMuon/MDANSE#629 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Statistical analysis of structural parameters Open

enhancement

ISISNeutronMuon/MDANSE#639 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Implement infrared spectrum calculation for bulk systems Open

enhancement framework new calculation

ISISNeutronMuon/MDANSE#650 · 2 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Converter from MDANSE results to McStas sample files Open

enhancement framework

ISISNeutronMuon/MDANSE#651 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Add a lattice q-vector generator that does not depend on the width option Open

enhancement

ISISNeutronMuon/MDANSE#656 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[CI/CD] Add tests for encoding inputs Open

Testing

ISISNeutronMuon/MDANSE#658 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[RFC] Use descriptors as `Configurator`s Open

enhancement Technical Debt

ISISNeutronMuon/MDANSE#675 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Doctesting Open

CI/CD enhancement Testing

ISISNeutronMuon/MDANSE#691 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Extend examples in docstrings Open

documentation enhancement Testing

ISISNeutronMuon/MDANSE#693 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Look into using `periodictable` Open

enhancement question

ISISNeutronMuon/MDANSE#696 · 3 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Investigate removing IOutputVariable and subclasses Open

enhancement Technical Debt

ISISNeutronMuon/MDANSE#698 · 0 comments · 1 reaction · 0 assignees · Indexed Sep 17, 2026
[BUG] `unit_cell` mismatch in `Configuration` Open

Technical Debt

ISISNeutronMuon/MDANSE#703 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Q-Vectors rework Open

enhancement

ISISNeutronMuon/MDANSE#705 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Quick trajectory operations for atom selection Open

enhancement GUI

ISISNeutronMuon/MDANSE#708 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[RFC] Mac vs. Others precision Open

CI/CD Testing wontfix

ISISNeutronMuon/MDANSE#717 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Migrate unit handling to `pint` Open

enhancement

ISISNeutronMuon/MDANSE#724 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[ENHANCEMENT] Improvements to atom trace Open

enhancement GUI

ISISNeutronMuon/MDANSE#731 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
Behaviour of MDANSE when atom databases in the trajectory file and on the local storage have the same key or does not exist on the local storage Open

bug question

ISISNeutronMuon/MDANSE#750 · 2 comments · 0 reactions · 1 assignee · Indexed Sep 17, 2026
[BUG] Converter browser asks if replace -> does not permit Open

bug good first issue GUI

ISISNeutronMuon/MDANSE#752 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026
[BUG] MDANSE locks up when terminating job which failed due to "Insufficient system resources" Open

bug

ISISNeutronMuon/MDANSE#760 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 17, 2026

ISISNeutronMuon/MDANSE

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