mcocdawc/chemcoord

Issues

• Cartesian.get_zmat() fails

  #102 opened 5 months ago by pjknowles
  3

• Interpolation in internal coordinates

  #92 opened 7 months ago by LeonardoBarneschi
  3

• Unresolved Dependency with conda install

  #53 opened 7 months ago by nspiller
  2

• Write dev-doc

  #37 opened 7 months ago by mcocdawc
  0

• Numba cache bug for conda package

  #55 opened 7 months ago by mcocdawc
  2

• Use CircleCI codecov orb

  #67 opened 7 months ago by mcocdawc
  0

• # Feature to extract all the bonds, bond lengths, bond angles and dihedrals from a given Molecule

  #84 opened 7 months ago by Mayank447
  5

• Numba deprecation warning

  #76 opened 7 months ago by ghutchis
  6

• change the origin

  #93 opened a year ago by carltta
  11

• Adding a conda-forge recipe

  #75 opened a year ago by ghutchis
  7

• get_bonds() failing

  #88 opened a year ago by p-walt
  3

• Indexing of columns via attributes

  #83 opened a year ago by mcocdawc
  1

• Error during reading of .xyz file

  #72 opened a year ago by p-walt
  5

• Pandas 1.5 warning 2.0 failure

  #78 opened a year ago by ghutchis
  4

• changing ONLY the position of the origin

  #57 opened 3 years ago by oferfi
  1

• Ship new version

  #66 opened 3 years ago by mcocdawc
  0

• python 2.7 testing on travis

  #52 opened 3 years ago by mcocdawc
  1

• Implement a better append method for Z-matrices

  #74 opened 3 years ago by mcocdawc
  0

• Difficulty in comparing Zmatrices

  #73 opened 3 years ago by RaphaelRobidas
  2

• Way to generate z-matrix that doesn't conserve translational position.

  #69 opened 3 years ago by p-walt
  2

• get_bonds() could not define some bonds

  #64 opened 5 years ago by arifin-chemist89
  4

• Zmat.sort_index() returns pandas Dataframe instead of Zmat object

  #63 opened 5 years ago by timloose
  2

• get_zmat generates non-existent dihedral angles (version 2.0.4)

  #62 opened 5 years ago by em819
  3

• ZMAT construction

  #61 opened 5 years ago by sarahkha
  1

• chemcoord.xyz_functions.concat

  #59 opened 5 years ago by sarahkha
  1

• Substitution function?

  #60 opened 5 years ago by sarahkha
  4

• reading zmatrix issue

  #58 opened 5 years ago by Balasubra
  7

• Advertise on StackExchange

  #56 opened 6 years ago by mcocdawc
  0

• problem with load keyword for SortedSet...

  #54 opened 7 years ago by TermeHansen
  6

• Help with strategy for searching alkyl chain conformers

  #48 opened 7 years ago by Eldrad-Ulthran
  3

• docstring for distance to

  #51 opened 7 years ago by mcocdawc
  0

• Implement to_markdown method

  #50 opened 7 years ago by mcocdawc
  1

• Implement ahead of time compilation with numba

  #49 opened 7 years ago by mcocdawc
  1

• Question: How to specify individual zmat generation

  #43 opened 7 years ago by Eldrad-Ulthran
  3

• Analytical gradients for the conversion of zmatrices to cartesians

  #41 opened 7 years ago by mcocdawc
  1

• Analytical gradients for cartesian to zmat

  #44 opened 7 years ago by mcocdawc
  0

• Symbolic evaluation crashes for more than 2 assignments

  #46 opened 7 years ago by Eldrad-Ulthran
  2

• Implement cjson

  #47 opened 7 years ago by mcocdawc
  0

• MAINT: Use 'e_x'.. instead of magic numbers

  #45 opened 7 years ago by mcocdawc
  0

• Changing default viewer ignored

  #42 opened 7 years ago by Eldrad-Ulthran
  2

• Detect point groups

  #38 opened 7 years ago by mcocdawc
  1

• Implement proper substraction for zmatrices + equivalence classes

  #40 opened 7 years ago by mcocdawc
  0

• Include algebra_utilities into cartesian class

  #35 opened 7 years ago by mcocdawc
  0

• Rewrite vibration module

  #34 opened 7 years ago by mcocdawc
  0

• Append + concat with specified index

  #39 opened 7 years ago by mcocdawc
  0

• _jit_calc_singe_position as a static method

  #36 opened 7 years ago by sgill2
  1

• Reimplement make_similar

  #31 opened 7 years ago by mcocdawc
  1

• Improve symbolic computation

  #33 opened 7 years ago by mcocdawc
  0

• separate representation from data in absolute refs

  #32 opened 7 years ago by mcocdawc
  0

• Code quality too low

  #30 opened 7 years ago by mcocdawc
  0