Issues
- 3
Zero GreenKubo/EinsteinHelfand Ionic Conductivity in NaCl_walkthrough MDSuite-0.2.0
#607 opened by Z-Rashid - 1
mannually increase maxfev
#605 opened by hguo28 - 8
- 6
On the error for RadialDistributionFunciton
#603 opened by okunoyukihiro2 - 2
Error in Molten_Salt_comparison : 'Dataset' object has no attribute 'nbytes'
#602 opened by okunoyukihiro2 - 0
PyPi Release
#601 opened by PythonFZ - 0
Remote SQL (Analysis database)
#593 opened by SamTov - 2
Remove Experiments not easily possible
#540 opened by PythonFZ - 0
Update the headers of the files.
#590 opened by PythonFZ - 0
- 3
Plots are not displayed properly in jupyter
#585 opened by PythonFZ - 2
System wide observables and data loading
#568 opened by SamTov - 3
update ruff excluded
#578 opened by PythonFZ - 0
Remove pubchempy dependency
#527 opened by PythonFZ - 1
requirement resolving could cause issues
#558 opened by PythonFZ - 1
Use `conftest.py` to simplify tests
#557 opened by PythonFZ - 0
Advanced particle unwrapping
#556 opened by SamTov - 5
how to adjust mdsuite logging?
#494 opened by christophlohrmann - 1
Add `mds.units.METAL`
#533 opened by PythonFZ - 0
Look into Jax vmap and pmap for some calculators
#530 opened by SamTov - 0
Number of atoms not showing in lammpstraj read
#546 opened by SamTov - 0
Update Documentation
#549 opened by PythonFZ - 1
prohibit experiment names starting with a number
#537 opened by PythonFZ - 0
Write unittests for database scheme
#542 opened by PythonFZ - 1
rename `box_array` to `cell` or `box`
#539 opened by PythonFZ - 0
Add a set of MDSuite colours
#531 opened by SamTov - 0
- 9
Use Poetry for development
#528 opened by PythonFZ - 0
- 0
Use LJ published data for difficult tests
#529 opened by SamTov - 1
Documentation - Read numpy data
#523 opened by PythonFZ - 0
Make return values of calculators numpy arrays
#521 opened by PythonFZ - 1
add h5py minimum version to requirements
#520 opened by SamTov - 0
Add additional isomorphism tests to molecular mapping.
#519 opened by SamTov - 0
Use stable black release
#503 opened by PythonFZ - 5
Passing arguments post-operation calculators
#481 opened by SamTov - 1
MSD wrong
#492 opened by christophlohrmann - 1
RDF issue that occasionally happens in the CI
#504 opened by PythonFZ - 1
tests fail on main
#510 opened by christophlohrmann - 0
VACF wrong in GK diffusion calculator
#509 opened by christophlohrmann - 4
Remove legacy code
#487 opened by PythonFZ - 1
MDSuite could use ZnJSON
#488 opened by PythonFZ - 4
Issue with reading `extxyz` files produced by ASE
#498 opened by PythonFZ - 1
Compute Volume dynamically and don't store it
#499 opened by PythonFZ - 3
Species handling struggles with `_`
#490 opened by PythonFZ - 1
- 1
unit handling
#491 opened by christophlohrmann - 0
Database keys for multi-species calculators
#486 opened by PythonFZ - 2
Check log Level for log file
#482 opened by PythonFZ - 1
Not all calculators have auto doc strings in Jupyter
#483 opened by SamTov