SSAGESLabs/PySAGES

Issues

• RMSD calculation may lead to NaN values

  #305 opened 2 months ago by yzjin
  3

• Plum dispatch>2.3.0 may cause compatibility issue with PySAGES

  #323 opened 2 months ago by yzjin
  1

• Compatibility Issue on `midway3-0372`

  #326 opened 2 months ago by yihengwuKP
  1

• Restarting feature is broken with the latest version of JAX

  #318 opened 4 months ago by yzjin
  0

• `plum` version issues in midway3

  #316 opened 4 months ago by yihengwuKP
  10

• Harmonic bias results unaccessible during unpickling due to lack of 'ncalls' parameter provided during __new__

  #298 opened 7 months ago by ap-uchi
  1

• Failing to open pickle file from an umbrella run

  #266 opened 7 months ago by vpalaciob-pme
  2

• FAQ page (wiki and documentation)

  #291 opened 9 months ago by ricalessandri
  0

• Unsupported platform for FUNN, ANN, and CFF

  #289 opened 9 months ago by ap-uchi
  1

• NaN after restarting simulation

  #279 opened a year ago by RorroArt
  4

• Barycenter Calculation in OpenMM

  #287 opened a year ago by svarner9
  3

• Support for Mamba/Micromamba installation

  #285 opened a year ago by ap-uchi
  0

• Shape of histograms in spectral-ABF method

  #284 opened a year ago by xuyinan2
  0

• Update Readme and version number

  #276 opened a year ago by gustavor101
  0

• `pysages.utils.compat` fails to capture latest `plum` api changes

  #278 opened a year ago by yzjin
  1

• MetaDLogger unable to store CV if CV is out of the grid

  #272 opened a year ago by yzjin
  0

• Switching from .dat file writing to pickling

  #172 opened 2 years ago by ricalessandri
  8

• Pysages-ASE Nose-Hoover NVT error in forces

  #220 opened 2 years ago by gustavor101
  1

• Some analysis techniques

  #265 opened a year ago by thangckt
  2

• Making Metadynamics compatible with restart API

  #268 opened a year ago by yzjin
  1

• Restart/Extending runs

  #264 opened a year ago by cdeng485
  2

• Example using JAX-MD

  #262 opened a year ago by Chenghao-Wu
  2

• Error in the example of alanine dipeptide using colab

  #258 opened a year ago by Chenghao-Wu
  3

• Support for NPT simulations with jax_md

  #232 opened 2 years ago by maggiezimon
  0

• Make analyze more flexible

  #239 opened 2 years ago by pabloferz
  3

• jaxlib issue on midway3

  #203 opened 2 years ago by ndtrung81
  5

• CFF and ANN failing for the alaninedipeptide example

  #230 opened 2 years ago by ricalessandri
  2

• Repeated histogram counts if add a openmm log reporter

  #225 opened 2 years ago by yihengwuKP
  2

• Sphinix doc build failed: `[Makefile:20: html] Error 1`

  #226 opened 2 years ago by yihengwuKP
  1

• [Backends] Add support for JAX-MD

  #109 opened 2 years ago by pabloferz
  0

• Two files are almost the same.

  #209 opened 2 years ago by InnocentBug
  1

• Forward Flux programming style

  #208 opened 2 years ago by InnocentBug
  2

• Segmentation fault error with Hoomd-blue examples

  #189 opened 2 years ago by angelaabongwa
  4

• FFS support for hoomd-blue

  #188 opened 2 years ago by gustavor101
  0

• External Fields support

  #198 opened 2 years ago by InnocentBug
  0

• Support for neighborlists

  #197 opened 2 years ago by sivadasetty
  0

• Acylindricity and Asphericity CV doesn't work on GPU

  #195 opened 2 years ago by InnocentBug
  0

• [docs] minor issue -- make html spell errors

  #184 opened 2 years ago by sivadasetty
  0

• Document how to implement new CV/methods

  #180 opened 2 years ago by pabloferz
  0

• Reorganize examples in subfolders per method

  #173 opened 2 years ago by ricalessandri
  1

• Move /content/xxx lines to setup section of notebooks

  #175 opened 2 years ago by ricalessandri
  1

• Not sure this is a bug

  #168 opened 2 years ago by InnocentBug
  2

• Spectral ABF failing test

  #166 opened 2 years ago by InnocentBug
  2

• Metad example breaks

  #151 opened 2 years ago by InnocentBug
  1

• Completed OpenMM Simulation FES

  #99 opened 2 years ago by meschw04
  3

• Feature to wrap difference between angle CVs

  #117 opened 2 years ago by sivadasetty
  1

• Inconsistencies in ffs branch

  #108 opened 3 years ago
  4

• Collective Variables that need unwrap coordinates.

  #105 opened 3 years ago by InnocentBug
  3

• Umbrella Sampling with OpenMM: Excessive Runtime?

  #100 opened 3 years ago by meschw04
  5

• New Example: OpenMM+Umbrella Sampling

  #97 opened 3 years ago by meschw04
  3