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22 Open 91 Closed
22 Open 91 Closed
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Issues list

Documentation: Explain how to set temperature for MDEF + 2TM simulations documentation Improvements or additions to documentation
#348 opened Jul 18, 2024 by Alexsp32 Version 1.0.0
1
@Alexsp32
1
Document units of electronic friction tensor required in DynamicsMethods documentation Improvements or additions to documentation
#347 opened Jul 16, 2024 by Alexsp32 Version 1.0.0
@Alexsp32 @wgst
Allow FileReduction to save DynamicsVariables types enhancement New feature or request
#345 opened Jun 4, 2024 by Alexsp32
friction_method: WideBandExact in diabatic_mdef.jl uses the AndersonHolstein model instead of the inner 2x2 model bug Something isn't working
#344 opened Jun 3, 2024 by reinimaurer1
@reinimaurer1
Analysis.Diatomic get_desorption_frame logic errors for very short trajectories bug Something isn't working
#342 opened Apr 26, 2024 by Alexsp32
@Alexsp32
Add collision number of trajectory to output
#341 opened Apr 18, 2024 by Nhertl
Update Metropolis-Hastings MC Unit tests to remove warning
#340 opened Apr 18, 2024 by Alexsp32
@Alexsp32
Terminate dynamics early within a SLURM job when it runs out of time enhancement New feature or request
#335 opened Mar 21, 2024 by Alexsp32
@Alexsp32
4
Add output for (ext)XYZ files
#334 opened Mar 6, 2024 by Alexsp32
Separate output types for scalar and vectorial DynamicsOutputs
#333 opened Mar 6, 2024 by Alexsp32
Conditional simulation output if a callback caused early termination. enhancement New feature or request
#331 opened Jan 31, 2024 by Alexsp32
:callbacks → :callback for newer DiffEqBase versions enhancement New feature or request
#316 opened Nov 13, 2023 by Alexsp32 End of 2023 update
@reinimaurer1
1
More initial conditions enhancement New feature or request help wanted Extra attention is needed
#311 opened Nov 6, 2023 by Alexsp32
1
@Nhertl
4
Documentation improvements: Outputs and how to use them documentation Improvements or additions to documentation
#310 opened Nov 6, 2023 by Alexsp32 Version 1.0.0
Enable freezing the position of certain atoms enhancement New feature or request
#295 opened May 31, 2023 by Alexsp32 Version 1.0.0
@Alexsp32
1
Documentation build performance
#274 opened Apr 27, 2022 by jamesgardner1421
Consider constraints when sampling velocities
#244 opened Jan 24, 2022 by jamesgardner1421 Version 1.0.0
@Alexsp32
1
User friendly error messages
#204 opened Nov 26, 2021 by jamesgardner1421
interface to DFTB+ in library mode to perform Ehrenfest and RP-Ehrenfest enhancement New feature or request
#182 opened Oct 29, 2021 by reinimaurer1
Tutorial and Documentation for on-the-fly MDEF enhancement New feature or request
#124 opened Oct 6, 2021 by reinimaurer1
@wgst
1
2TM-MDEF with phonon coupling enhancement New feature or request
#73 opened Jun 22, 2021 by reinimaurer1 Version 1.0.0
@Nhertl @Alexsp32
2
MDEF enhancements enhancement New feature or request
#70 opened Jun 17, 2021 by jamesgardner1421
3 tasks
End of 2023 update
@Alexsp32 @clbox
5
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