jag1g13/pycgtool

Issues

• Make conda package

  #39 opened 3 years ago by jag1g13
  1

• Update PyCGTOOL 1.x to work on newer version of Python

  #46 opened 3 years ago by jag1g13
  1

• Investigate alternative installation methods

  #48 opened 3 years ago by jag1g13
  3

• Add other output formats - LAMMPS

  #5 opened 3 years ago by jag1g13
  1

• Error when output frame contains no atoms

  #51 opened 4 years ago by jag1g13
  1

• Error in numba.jit function declaration types

  #45 opened 4 years ago by MaryamSSadeghi
  3

• Add multiprocessing

  #10 opened 4 years ago by jag1g13
  1

• CI jobs failing on OSX

  #38 opened 4 years ago by jag1g13
  1

• Abstract writing of output files

  #15 opened 4 years ago by jag1g13
  1

• More warnings

  #12 opened 4 years ago by jag1g13
  1

• Make use of mdtraj.Trajectory

  #9 opened 4 years ago by jag1g13
  1

• Create mapping files for molecules in standard MARTINI set

  #6 opened 9 years ago by jag1g13
  2

• Curses error when terminal is too small for interface

  #16 opened 7 years ago by jag1g13
  1

• Fails with exception when input files have different number of atoms

  #17 opened 7 years ago by jag1g13
  0

• Guess masses of atoms if COM mapping is used without an itp input

  #11 opened 8 years ago by jag1g13
  0

• Calculate parameters for dihedrals with multiplicity >1

  #14 opened 8 years ago by jag1g13
  0

• Allow bonds in polymers to be defined with RTP style +-

  #2 opened 8 years ago by jag1g13
  3

• Polymer bond code makes (sometimes) incorrect assumption

  #8 opened 9 years ago by jag1g13
  1

• Add estimated time to completion to progress bar

  #7 opened 9 years ago by jag1g13
  0

• Allow bonds to be defined by bead numbers

  #1 opened 9 years ago by jag1g13
  1

• Create angles/dihedrals automatically from bond topology

  #4 opened 9 years ago by jag1g13
  1

• Convert bond lengths with high force constants into constraints

  #3 opened 9 years ago by jag1g13
  0