ulissigroup/vasp-interactive

Issues

• socket mode get stucked without any vasp output

  #57 opened 7 months ago by GengSS
  2

• Dimer method issue

  #58 opened 7 months ago by mikejwaters
  0

• `makefile.include` for Perlmutter

  #54 opened a year ago by chiang-yuan
  6

• CONTCAR and XDATCAR can not output right in optimization

  #56 opened a year ago by wankiwi
  0

• Can't run vasp via srun。

  #55 opened a year ago by yinkaaiwu
  0

• Questions about Socket Interface Usage

  #50 opened a year ago by yinkaaiwu
  2

• Compiling on PSC Bridges2

  #53 opened a year ago by chiang-yuan
  0

• About the cell optimization

  #52 opened a year ago by RedStar-Iron
  4

• Questions: vasp-interactive cannot run a scf step but no error return when submitting a script to SLURM system

  #51 opened a year ago by phys-chem
  4

• Question about ISYM

  #49 opened 2 years ago by Andrew-S-Rosen
  2

• New stdout / stdin processing for VASP 6.4.1+

  #48 opened 2 years ago by alchem0x2A
  1

• Seemingly parsing issues with MLFF and VASP 6.4.1

  #47 opened 2 years ago by Alexyjones
  5

• In correct usage of `_run` in `ex00_test`

  #45 opened 2 years ago by alchem0x2A
  0

• VASP MLFF compatibility

  #39 opened 2 years ago by Alexyjones
  6

• [Bug] `_resume_calc` may not work if VASP exists prematurely

  #42 opened 2 years ago by alchem0x2A
  0

• [Enhancement] Add lattice support

  #37 opened 2 years ago by alchem0x2A
  7

• Incompatibility with some builds of VASP 5.x

  #6 opened 2 years ago by alchem0x2A
  4

• Optimization got stuck in reading stdin

  #27 opened 2 years ago by lixinyuu
  5

• Weird stdout behavior

  #35 opened 2 years ago by alchem0x2A
  2

• Pausing jobs on Slurm systems

  #29 opened 2 years ago by alchem0x2A
  1

• `pause` method may not work in some MPI systems

  #26 opened 2 years ago by alchem0x2A
  1

• Unit tests on NERSC's VASP builds

  #25 opened 2 years ago by alchem0x2A
  2

• Allow more types of `process`

  #3 opened 2 years ago by alchem0x2A
  2

• Correct behavior of stdout if calculator `txt="-"`

  #7 opened 2 years ago by alchem0x2A
  1

• Critical issue with atom position writing

  #9 opened 3 years ago by alchem0x2A
  2

• issue with large EDIFFG setting

  #23 opened 3 years ago by alchem0x2A
  1

• vasp process not terminated if in paused mode

  #24 opened 3 years ago by alchem0x2A
  1

• Tolerance for round-off error of lattice parameters

  #20 opened 3 years ago by alchem0x2A
  0

• Prevent wrong energy / force when system symmetry changes

  #17 opened 3 years ago by alchem0x2A
  1

• check if nsw=0 or nsw=1 compatible

  #11 opened 3 years ago by alchem0x2A
  1

• [Dask-specific] Picking up correct command in distributed workers

  #15 opened 3 years ago by alchem0x2A
  0

• Allow robust handling of `nsw`

  #2 opened 4 years ago by alchem0x2A
  0