tfgg/magres-format

Issues

• Import crystallographic labels from CIF

  #27 opened 9 years ago by tfgg
  1

• Quantum espresso support

  #28 opened 9 years ago by Altoidnerd
  0

• GraphViz visualisations broken

  #24 opened 9 years ago by tfgg
  0

• Summary tables broken

  #23 opened 9 years ago by tfgg
  0

• Dihedral angle convention is inverted

  #22 opened 9 years ago by tfgg
  0

• Dihedral angle method

  #21 opened 9 years ago by tfgg
  0

• Allow tensors to be changed in MagresAtomMs etc.

  #20 opened 10 years ago by tfgg
  0

• C++ & format: Define whitespace properly

  #13 opened 10 years ago by tfgg
  0

• C++ & format: Improve returned object

  #19 opened 10 years ago by tfgg
  0

• C++ & format: Clarify atom order

  #18 opened 10 years ago by tfgg
  0

• C++: Work out semantics of find_atom, NULL or not?

  #17 opened 10 years ago by tfgg
  0

• C++: Index into an atom list

  #16 opened 10 years ago by tfgg
  0

• C++: Think about ignoring units

  #15 opened 10 years ago by tfgg
  0

• C++: Remove dependence on libcmatrix library

  #14 opened 10 years ago by tfgg
  0

• Bug when EFG tensor is zero

  #11 opened 10 years ago by tfgg
  0

• Parser for k-point grids in .castep files

  #8 opened 11 years ago by tfgg
  0

• Parser for memory usage in .castep files

  #9 opened 11 years ago by tfgg
  0

• ability to -dryrun a calculation and get the output

  #10 opened 11 years ago by tfgg
  0

• Some way to set a shielding reference on some atoms

  #7 opened 11 years ago by tfgg
  2

• MagresAtoms instead of list...?

  #6 opened 11 years ago by stur86
  5

• Python module documentation

  #5 opened 11 years ago by tfgg
  1

• Unhandled exception for absent species

  #3 opened 11 years ago by stur86
  7

• Error when using convertoldmagres.py

  #4 opened 11 years ago by stur86
  2

• MagresAtoms.load_magres unuseful error on missing file

  #2 opened 11 years ago by tfgg
  2

• Castep conversion parser fails to treat atom labels properly

  #1 opened 11 years ago by tfgg
  1