NQCD NQCDynamics.jl issues

NQCD / NQCDynamics.jl

Fast and flexible nonadiabatic molecular dynamics in Julia!

https://nqcd.github.io/NQCDynamics.jl/stable

MIT License

57 stars 4 forks source link

issues

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CompatHelper: bump compat for NQCModels to 0.9, (keep existing compat)

#352 github-actions[bot] opened 3 weeks ago
0
Update documentation for changes in NQCBase#11

#351 Alexsp32 closed 3 weeks ago
2
Host example scripts from current projects within docs or in a separate place?

#350 Alexsp32 closed 1 month ago
1
Draft: Phonon thermostat

#349 Alexsp32 opened 1 month ago
0
Documentation: Explain how to set temperature for MDEF + 2TM simulations

#348 Alexsp32 opened 1 month ago
0
Document units of electronic friction tensor required in DynamicsMethods

#347 Alexsp32 opened 1 month ago
0
Draft: Julia-based MACE interface for more efficient ring-polymer simulations

#346 Alexsp32 opened 1 month ago
0
Allow `FileReduction` to save DynamicsVariables types

#345 Alexsp32 opened 3 months ago
0
friction_method: WideBandExact in diabatic_mdef.jl uses the AndersonHolstein model instead of the inner 2x2 model

#344 reinimaurer1 opened 3 months ago
0
CompatHelper: bump compat for FastBroadcast to 0.3, (keep existing compat)

#343 github-actions[bot] opened 3 months ago
0
Analysis.Diatomic get_desorption_frame logic errors for very short trajectories

#342 Alexsp32 opened 4 months ago
0
Add collision number of trajectory to output

#341 Nhertl opened 4 months ago
0
Update Metropolis-Hastings MC Unit tests to remove warning

#340 Alexsp32 opened 4 months ago
0
Compat

#339 Alexsp32 closed 4 months ago
0
CompatHelper: add new compat entry for Statistics at version 1, (keep existing compat)

#338 github-actions[bot] closed 4 months ago
0
Add OutputInitial DynamicsOutput

#337 Alexsp32 closed 4 months ago
0
Fix allocation-based unit tests

#336 Alexsp32 closed 4 months ago
1
Terminate dynamics early within a SLURM job when it runs out of time

#335 Alexsp32 opened 5 months ago
4
Add output for (ext)XYZ files

#334 Alexsp32 opened 6 months ago
0
Separate output types for scalar and vectorial DynamicsOutputs

#333 Alexsp32 opened 6 months ago
0
Create Boltzmann velocity distributions from `Simulation`s directly

#332 Alexsp32 opened 7 months ago
1
Conditional simulation output if a callback caused early termination.

#331 Alexsp32 opened 7 months ago
0
CompatHelper: bump compat for Dictionaries to 0.4, (keep existing compat)

#330 github-actions[bot] closed 4 months ago
0
Analysis functions for diatomic molecules.

#329 Alexsp32 closed 4 months ago
5
Frustrated hops

#328 reinimaurer1 closed 8 months ago
0
CompatHelper: bump compat for RecursiveArrayTools to 3, (keep existing compat)

#327 github-actions[bot] opened 9 months ago
0
Added some comments and test example

#326 Louhokseson opened 9 months ago
0
Update AdvancedMH.jl wrapper for Monte Carlo sampling.

#325 Alexsp32 closed 7 months ago
0
Fix failing CI tests

#324 Alexsp32 closed 8 months ago
2
added new rescaling method ":vinversion" for SurfaceHopping

#323 reinimaurer1 closed 8 months ago
1
Updated AdvancedMH.jl wrapper and fixed compatibility issue.

#322 Alexsp32 closed 9 months ago
2
Metropolis-Hastings Monte Carlo: Improve move_ratio kwarg

#321 Alexsp32 closed 7 months ago
5
Monte Carlo methods based on AdvancedMH.jl do not provide expected results.

#320 Alexsp32 closed 7 months ago
1
CompatHelper: bump compat for Interpolations to 0.15, (keep existing compat)

#319 github-actions[bot] closed 4 months ago
0
Merge main to my branch

#318 Louhokseson closed 9 months ago
0
New DynamicsOutputs: OutputDesorptionTrajectory, OutputDesorptionAngle

#317 Alexsp32 closed 4 months ago
0
:callbacks → :callback for newer DiffEqBase versions

#316 Alexsp32 opened 9 months ago
1
Update docs for ring polymers

#315 Alexsp32 closed 9 months ago
0
Hokseson

#314 Louhokseson closed 10 months ago
0
RP-BCME Tests occasionally fail

#313 Alexsp32 opened 10 months ago
3
Update documenter to v1 and add docs profiling info

#312 jamesgardner1421 closed 10 months ago
3
More initial conditions

#311 Alexsp32 opened 10 months ago
4
Documentation improvements: Outputs and how to use them

#310 Alexsp32 opened 10 months ago
0
New version: 0.13.4

#309 jamesgardner1421 closed 10 months ago
4
Installation fails on precompile due to SimpleNonlinearSolve.jl

#308 Alexsp32 closed 10 months ago
1
Update README.md

#307 reinimaurer1 closed 10 months ago
0
CompatHelper: bump compat for AdvancedHMC to 0.6, (keep existing compat)

#306 github-actions[bot] closed 10 months ago
0
CompatHelper: bump compat for AdvancedMH to 0.8, (keep existing compat)

#305 github-actions[bot] closed 10 months ago
0
CompatHelper: bump compat for SciMLBase to 2, (keep existing compat)

#304 github-actions[bot] closed 10 months ago
0
CompatHelper: bump compat for ComponentArrays to 0.15, (keep existing compat)

#303 github-actions[bot] closed 10 months ago
0