molmod/psiflow

Issues

• Scale masses for PIMD

  #36 opened 5 months ago by tbraeckevelt
  2

• Incorrect links

  #40 opened 5 months ago by SvenRogge
  1

• Upload package on PyPI

  #39 opened 5 months ago by svandenhaute
  0

• Parsl dependency pinned to a non-existent branch

  #34 opened 5 months ago by svandenhaute
  1

• CP2K jobs slower with higher number of cores per worker

  #27 opened 7 months ago by svandenhaute
  9

• More verbose SLURM config generator + emphasize need for either container or worker_init

  #33 opened 5 months ago by svandenhaute
  0

• PLUMED slows down i-PI simulations somehow

  #32 opened 5 months ago by svandenhaute
  0

• Use of mutable kwargs throughout psiflow

  #14 opened 5 months ago by Andrew-S-Rosen
  4

• type error on cp2k_input

  #25 opened 5 months ago by b-mazur
  2

• Possible typo in README

  #29 opened 5 months ago by carajillu
  1

• MACE not compatible with newest ASE release

  #28 opened 7 months ago by svandenhaute
  1

• Update examples to new API

  #24 opened 10 months ago by svandenhaute
  1

• temperature ramp during sequential learning

  #23 opened a year ago by svandenhaute
  1

• Change configuration file to YAML format for better readability

  #19 opened a year ago by svandenhaute
  1

• Some tests fail in CI for unknown reason

  #22 opened a year ago by svandenhaute
  1

• off-by-one error in temperature ramps during SequentialLearning

  #7 opened a year ago by svandenhaute
  1

• Are there any development instructions?

  #11 opened a year ago by Andrew-S-Rosen
  2

• Apptainer installation instructions could be clarified

  #9 opened a year ago by Andrew-S-Rosen
  0

• Undefined variables in `psiflow.utils`

  #12 opened a year ago by Andrew-S-Rosen
  2

• Parsl version pin: is it needed?

  #8 opened a year ago by Andrew-S-Rosen
  5

• Support nonperiodic calculations

  #6 opened a year ago by svandenhaute
  1

• VASP reference

  #3 opened a year ago by svandenhaute
  4

• Allegro support can be possible？

  #1 opened 2 years ago by Hongyu-yu
  12

• Torch multiprocessing interference

  #2 opened 2 years ago by svandenhaute
  0