v1thesource/CASTEP

Issues

• Extracting final energy from .castep

  #1 opened 6 years ago by v1thesource
  1

• Brouwer diagram sensitivity analysis

  #2 opened 7 years ago by v1thesource
  1

• Cleanup useless files

  #5 opened 7 years ago by v1thesource
  1

• Simplify CASTEP elastic constants method

  #9 opened 7 years ago by v1thesource
  0

• check .param files for duplicates and remove

  #6 opened 7 years ago by v1thesource
  1

• put asserts everywhere - sanitise inputs

  #8 opened 7 years ago by v1thesource
  0

• use basename(dirname 'path') to check charges in .param files

  #7 opened 7 years ago by v1thesource
  0

• Simulation completion check

  #3 opened 7 years ago by v1thesource
  0

• General submission script

  #4 opened 7 years ago by v1thesource
  0