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21 Open 10 Closed
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Issues list

Fix Simpson Integration Issues
#51 opened Jul 7, 2024 by xhgchen
Add GF integral fitting functions reccomended in Maginn et al
#49 opened Apr 24, 2024 by hmacdope
Warn if < 1000 samples collected for MSD
#48 opened Apr 24, 2024 by hmacdope
1
possibly add Yeh-Hummer correction factor calculation.
#47 opened Apr 24, 2024 by hmacdope
Add showcase notebooks that nicely show functionality of the package.
#46 opened Apr 24, 2024 by hmacdope
Duplicate the MDAnalysis MSD implementation here.
#45 opened Apr 24, 2024 by hmacdope
Add conductivity impementation
#44 opened Apr 24, 2024 by hmacdope
Add thermal conductivity
#43 opened Apr 24, 2024 by hmacdope
Remove self_diffusivity_gk_odd
#42 opened Apr 24, 2024 by hmacdope
Add to README and documentation that atomic velocities are required for Helfand method
#41 opened Feb 16, 2024 by jaclark5
Create plotting functions for Einstein-Helfand viscosity
#28 opened Aug 15, 2023 by xhgchen
1
Consider adding FFT support to Einstein-Helfand viscosity
#27 opened Aug 13, 2023 by xhgchen
1
Refactor tests to use NumPy vectorized operations
#26 opened Aug 9, 2023 by xhgchen
1
Add citations with sphinxcontrib-bibtex
#20 opened Jun 20, 2023 by hmacdope
1
Add a Green-Kubo conductivity implementation
#18 opened Jun 15, 2023 by orionarcher
Make example notebooks
#15 opened Jun 15, 2023 by xhgchen
1
Allow any ordering of xyz kwarg
#13 opened Jun 13, 2023 by hmacdope
2
Update README.md documentation Improvements or additions to documentation
#12 opened Jun 9, 2023 by xhgchen
Add a Green-Kubo viscosity implementation enhancement New feature or request
#10 opened Jun 9, 2023 by xhgchen
Build Einstein viscosity computation enhancement New feature or request
#9 opened Jun 9, 2023 by xhgchen
Keep Authors.md up to date documentation Improvements or additions to documentation
#5 opened Jun 8, 2023 by hmacdope
ProTip! What’s not been updated in a month: updated:<2024-06-08.