OrderN/CONQUEST-release

Issues

• Output more information on pseudopotentials in ion file

  #362 opened 4 months ago by davidbowler
  0

• Refactor duplicated code in m_kern_exx_ subroutines

  #346 opened 5 months ago by tkoskela
  8

• Instructions for installation (Ubuntu/WSL)

  #310 opened 10 months ago by AugustinLu
  9

• Adapt run_tests script to new way of building

  #359 opened 5 months ago by ilectra
  0

• Cell constraints not applied for AtomMove.OptCellMethod 3

  #358 opened 5 months ago by davidbowler
  0

• correction in matrix_trace

  #353 opened 5 months ago by ayakon
  1

• deallocations of mat for SXrange and Xrange are missing

  #355 opened 6 months ago by ayakon
  0

• Changing the order of atoms in velocity.dat

  #312 opened 6 months ago by tsuyoshi38
  1

• test_003 fails with XC_LIBRARY = CQ

  #347 opened 7 months ago by tkoskela
  1

• f-exx-opt: Results are dependent on compiler/library versions and # of MPI ranks

  #350 opened 7 months ago by connoraird
  1

• Error in l-m resolved projected DOS

  #344 opened 7 months ago by davidbowler
  1

• Possible bug when running on one MPI process

  #321 opened 10 months ago by tkoskela
  5

• Run weak scaling tests

  #264 opened a year ago by tkoskela
  3

• Test different multiply kernels in testsuite

  #270 opened 8 months ago by tkoskela
  6

• Multi threading exact exchange

  #276 opened 8 months ago by tkoskela
  9

• Backtrack line minimisation can fail

  #343 opened 8 months ago by davidbowler
  0

• Investigate FFTs

  #339 opened 9 months ago by tkoskela
  0

• Strange Fermi energy for gapped states

  #338 opened 9 months ago by tsuyoshi38
  0

• Data alignment in m_kern_min

  #337 opened 9 months ago by tkoskela
  1

• Change system.make approach in Makefile

  #332 opened 9 months ago by davidbowler
  3

• Output error with variable spin and Methfessel-Paxton smearing

  #336 opened 9 months ago by davidbowler
  0

• Separate system specific and non system specific things in system.make

  #329 opened 10 months ago by tkoskela
  7

• Kathleen system.make file is using Conquest XC library

  #308 opened 9 months ago by tkoskela
  2

• Memory error associated with LibXC module

  #299 opened 10 months ago by davidbowler
  2

• Add extended XYZ file output for static run and structural optimization

  #305 opened 10 months ago by JianboLin
  4

• Non-zero forces for perfect bulk with some k-point meshes

  #322 opened 10 months ago by davidbowler
  4

• Change test titles to remove numbering

  #326 opened 10 months ago by davidbowler
  0

• add topics

  #325 opened 10 months ago by Beliavsky
  0

• Temperature change per step in variable temperature MD

  #315 opened 10 months ago by AugustinLu
  0

• Format of the forces in extXYZ output file.

  #274 opened 10 months ago by AugustinLu
  7

• pseudo_tm_info uses XC

  #313 opened 10 months ago by tkoskela
  3

• Possibility of stopping properly MD whereas the number of steps is not reached

  #311 opened 10 months ago by lionelalexandre
  2

• Non-halo atom error in set_bucket_module.f90

  #306 opened 10 months ago by davidbowler
  3

• Turn pointers into allocatables in structures

  #296 opened a year ago by tkoskela
  1

• Add more ways to specify integration grid and BZ sampling

  #283 opened a year ago by davidbowler
  0

• Ensure that all file open commands fail gracefully

  #273 opened a year ago by davidbowler
  0

• Record the matrix multiply kernel used in output

  #281 opened a year ago by davidbowler
  1

• Possible issue with gcc@13

  #301 opened a year ago by connoraird
  10

• Problem with starting Conquest compiled with GCC v13

  #289 opened a year ago by davidbowler
  3

• Repeated code in testsuite

  #304 opened a year ago by tkoskela
  0

• Memory leak for linear scaling ompGemm_m kernel on atom movement

  #280 opened a year ago by davidbowler
  14

• Update spack package

  #279 opened a year ago by tkoskela
  1

• Compilation error on develop branch

  #287 opened a year ago by AugustinLu
  2

• Further threading ideas: spin and van der Waals

  #278 opened a year ago by davidbowler
  0

• Make develop the default branch?

  #277 opened a year ago by tkoskela
  0

• Overlap communication with computation in multiply_module

  #265 opened a year ago by tkoskela
  2

• Store inputs for performance tests

  #261 opened a year ago by tkoskela
  0

• Document benchmark systems

  #275 opened a year ago by ilectra
  0

• Investigate performance of other multiply kernels

  #268 opened a year ago by tkoskela
  2

• Test longer matrix ranges in matrix multiply

  #269 opened a year ago by tkoskela
  1