ICAMS/calphy

Issues

• Feature proposal: automated workflow for temperature induced solid-solid transition

  #143 opened a month ago by stefanhiemer
  6

• update numpy to 2.0.0

  #142 opened a month ago by srmnitc
  0

• Slurm scheduler does not work: KeyError: 'queuename'

  #140 opened a month ago by stefanhiemer
  2

• Calphy fails with MEAM potential

  #139 opened 2 months ago by stefanhiemer
  5

• Error while using MACE potential

  #138 opened 2 months ago by bjn123
  3

• ImportError: cannot import name 'cumtrapz'

  #136 opened 2 months ago by stefanhiemer
  3

• Tscale doesn't agree with reversible scaling method?

  #133 opened 3 months ago by ireaml
  3

• mode melting_temperature with custom lattice

  #33 opened 2 years ago by Leimeroth
  1

• UnpicklingError when using MTP

  #47 opened 4 months ago by Leimeroth
  7

• Add a debug module

  #131 opened 4 months ago by srmnitc
  0

• Cannot launch lammps in calphy calculation

  #105 opened 7 months ago by yuxzhou
  9

• pressure 2D list is converted to 1D when old inputstyle is autotranslated to the new one

  #123 opened 4 months ago by lnnbig
  2

• Calphy does not use NVT

  #129 opened 4 months ago by srmnitc
  1

• GPU support?

  #130 opened 4 months ago by ireaml
  1

• cannot use calphy for MEAM potential

  #127 opened 5 months ago by ZAhra-Rjz
  8

• question about free energy calculation and error messages

  #124 opened 5 months ago by ZAhra-Rjz
  1

• Run ZrCu and get error message

  #125 opened 5 months ago by ZAhra-Rjz
  1

• Inability to invoke "aniso" setting

  #122 opened 6 months ago by lnnbig
  5

• alchemy not used in integrate_path

  #115 opened 6 months ago by pmrv
  1

• Solid detection algorithm for special structure

  #112 opened 7 months ago by gswylq
  0

• Solid detection algorithm for special structure

  #111 opened 7 months ago by gswylq
  0

• pair_coeff for deepmd potential

  #90 opened 7 months ago by gswylq
  4

• Single element calculations when 2 are given give wrong results

  #60 opened 7 months ago by Leimeroth
  2

• nan spring constant

  #92 opened 7 months ago by pmrv
  3

• Update to 1.3

  #95 opened 7 months ago by srmnitc
  0

• KeyError: 'element'

  #87 opened a year ago by gswylq
  6

• Implementations to update

  #102 opened 8 months ago by srmnitc
  0

• Update solid-liquid distinction

  #94 opened 10 months ago by srmnitc
  1

• Implement Langevin for equilibration

  #93 opened a year ago by srmnitc
  0

• lammps data file issue

  #78 opened a year ago by jhung12
  2

• lattice files are overwritten when structure creation is used

  #88 opened a year ago by gswylq
  3

• Integration with Einstein crystal as reference model for water system leads to errors

  #62 opened a year ago by ibrsam
  15

• Calphy example_01 errors

  #79 opened a year ago by iainbest
  1

• reset_timestep() got an unexpected keyword argument 'init_commands'

  #71 opened a year ago by antonf-ekb
  6

• ERROR: Illegal velocity create command

  #82 opened a year ago by SebastianHavens
  2

• The stable lammps version on calphy documentation is outdated for ACE

  #77 opened a year ago by jhung12
  1

• error cannot solved

  #76 opened a year ago by jhung12
  1

• no module name mpi4py input file error

  #74 opened a year ago by jhung12
  0

• applicability of hybrid/scaled born potential for calphy

  #73 opened a year ago by kazushige-hyodo
  2

• Run calphy with LJ/Tip3p model

  #63 opened 2 years ago by ibrsam
  2

• _pickle.UnpicklingError: invalid load key, ' '.

  #61 opened 2 years ago by janklinux
  9

• Need to "install" calphy

  #55 opened 2 years ago by Leimeroth
  1

• Add support for non-orthogonal simulation cells

  #57 opened 2 years ago by Leimeroth
  5

• Raise error when non-orthogonal input cells are provided

  #59 opened 2 years ago by srmnitc
  1

• TypeError due to the keyword 'cmdargs'

  #56 opened 2 years ago by ibrsam
  4

• kk suffix not used by hybrid/scaled

  #50 opened 2 years ago by Leimeroth
  4

• Keyword not respected

  #48 opened 2 years ago by srmnitc
  0

• Running example 4 results in TypeError

  #43 opened 2 years ago by SebastianHavens
  1

• Spring constant calculation broken

  #38 opened 2 years ago by srmnitc
  0

• pressure=None fails

  #35 opened 2 years ago by srmnitc
  0