brucefan1983/GPUMD

Issues

• PIMD-issue

  #531 opened 5 months ago by ChenyangCao1999
  0

• Training NEP for mixed dataset

  #540 opened 5 months ago by artempi
  5

• There are errors in the script castep2xyz.sh

  #517 opened 8 months ago by woyolo990422
  2

• CUDA Error code: 700

  #532 opened 6 months ago by artempi
  7

• Extend models to higher rank tensors

  #527 opened 7 months ago by erhart1
  2

• [feature request] deposit

  #529 opened 7 months ago by brucefan1983
  0

• Free energy calculations using thermodynamic integration

  #445 opened 7 months ago by brucefan1983
  3

• Learning to predict defect structures

  #513 opened 8 months ago by tomasfbouvier
  7

• Enhanced Error Handling: Provide More Context Information When Parsing Floats in NEP Structure File (train.xyz or test.xyz)

  #516 opened 8 months ago by xiaodeng125
  1

• Port GPUMD to HIP?

  #404 opened a year ago by Dankomaister
  8

• allow for inputing free-atom energy in nep.in

  #494 opened 9 months ago by brucefan1983
  0

• Add LSQT calculations

  #484 opened 8 months ago by brucefan1983
  0

• Discontinuities in NEP predicted forces

  #476 opened 10 months ago by Dankomaister
  15

• Suggestion: Header for thermo.out file

  #473 opened 10 months ago by erhart1
  2

• adding -C/r^6 to NEP

  #298 opened a year ago by brucefan1983
  4

• Flying ice cube in `npt_scr` for low temperatures if no initial velocity

  #467 opened a year ago by elindgren
  5

• add velocity to NetCDF

  #428 opened a year ago by brucefan1983
  14

• Predict dipole during MD

  #407 opened a year ago by elindgren
  7

• Feature requested: local order parameters

  #385 opened a year ago by ZKC19940412
  5

• Tutorial notebooks do not compile into documentation

  #451 opened a year ago by erhart1
  2

• Please add the calculation of SISF (Self Intermediate Scattering Function), thanks!

  #381 opened a year ago by grtheaory
  2

• adding charges to NEP

  #299 opened 2 years ago by brucefan1983
  3

• STOF error message

  #423 opened a year ago by mayankaditya
  10

• Conserving angular momentum

  #309 opened a year ago by erhart1
  5

• Active Learning: Force Uncertainty of Each atom

  #405 opened a year ago by AdamsGo
  1

• Doc for the PLUMED plugin

  #382 opened a year ago by AdamsGo
  1

• output NEP results to exyz files

  #350 opened a year ago by brucefan1983
  3

• compute_rdf

  #327 opened a year ago by brucefan1983
  3

• compute_adf

  #328 opened a year ago by brucefan1983
  1

• Fix number of decimals, not digits, in energy_test.out and energy_train.out from NEP training

  #374 opened a year ago by NicklasOsterbacka
  6

• Different activation functions

  #373 opened a year ago by chem-william
  4

• A way to choose regularization parameters automatically?

  #357 opened a year ago by tamaswells
  2

• automatic regularization weights?

  #351 opened a year ago by brucefan1983
  1

• predict electric dipole

  #300 opened a year ago by brucefan1983
  0

• Script for plotting energy/forces train and testing

  #343 opened 2 years ago by MES-physics
  9

• [Feature request] Translation of atoms during trajectory

  #340 opened 2 years ago by chem-william
  7

• use strain rate for the deform keyword instead of length/step

  #331 opened 2 years ago by brucefan1983
  0

• loss.out file changing to STL 3D model (binary) (model/x.stl-binary) ?

  #318 opened 2 years ago by MES-physics
  1

• Increse weight for shearing virial

  #295 opened 2 years ago by brucefan1983
  1

• record one nep.txt every 1e5 generations?

  #286 opened 2 years ago by brucefan1983
  2

• Vacuum layer may affect the selection of long direction in multi-gpus version of gpumd

  #296 opened 2 years ago by Jonsnow-willow
  3

• report neighbor list info on screen

  #289 opened 2 years ago by brucefan1983
  1

• CASTEP----PYTHON

  #297 opened 2 years ago by Qinggao1996
  3

• Restart NEP training question

  #307 opened 2 years ago by MES-physics
  2

• NEP training time question

  #303 opened 2 years ago by MES-physics
  2

• [Feature request] Please consider adding a feature of predicting tensors in GPUMD

  #279 opened 2 years ago by tamaswells
  2

• The report of virials for structures without dft value in training process.

  #281 opened 2 years ago by Jonsnow-willow
  0

• Support for virials tag in extended xyz input

  #275 opened 2 years ago by erhart1
  4

• virial for "small-box version of NEP" are not suitable for heat current

  #273 opened 2 years ago by brucefan1983
  0

• Please make the NEP run in parallel in LAMMPS.

  #272 opened 2 years ago by grtheaory
  2