pele-python/pele

Issues

• Installation issues: Need specific package versions

  #177 opened 6 months ago by AB-physics
  7

• How to only create a graph without a database?

  #176 opened 2 years ago by tessavdheiden
  0

• IndexError in disconnectivity_graph.py", line 643

  #175 opened 2 years ago by tessavdheiden
  0

• Missing an explicit mention to Cython dependency in documentation

  #174 opened 3 years ago by Martin-Floor
  0

• import gmin_ as GMIN; No module named gmin_

  #173 opened 5 years ago by JaniceLC
  4

• hungarian package installation

  #167 opened 6 years ago by woodg07
  3

• Error writing the sqlite database file

  #172 opened 6 years ago by ganapatinatarajan
  0

• Use Charged Molecule with (Charged?) LJ Potentials

  #171 opened 6 years ago by WCEdison
  5

• Conflict with munkres 1.1.2

  #170 opened 6 years ago by WCEdison
  2

• Error with GUI

  #168 opened 6 years ago by WCEdison
  4

• Error installing in ubuntu 18.04.1 LTS

  #161 opened 6 years ago by WCEdison
  3

• License for images?

  #165 opened 6 years ago by davidlmobley
  4

• a

  #163 opened 6 years ago by dluke
  0

• Query about Pele and McPele

  #160 opened 7 years ago by MamtaMohan
  0

• Installation errors on MacOS X

  #157 opened 7 years ago by apal90
  4

• Ceres solver

  #156 opened 8 years ago by smcantab
  1

• Parallelization

  #155 opened 8 years ago by gasteigerjo
  0

• Combined distance policy

  #154 opened 8 years ago by gasteigerjo
  0

• findTransitionState should not default to assuming a cluster

  #3 opened 12 years ago by js850
  2

• Get a DOI code for pele

  #148 opened 9 years ago by smcantab
  1

• FindLowestEigenvector cannot set parameter from system class

  #146 opened 9 years ago by smcantab
  1

• Minimizer associated with NEB

  #145 opened 9 years ago by smcantab
  3

• Matplotlib update to version 2.0

  #139 opened 9 years ago by khs26
  4

• NEB force: energy calculation

  #124 opened 10 years ago by sniblett402
  1

• adjustk_freq

  #123 opened 10 years ago by sniblett402
  0

• setup.py parallel compiling

  #52 opened 10 years ago by smcantab
  11

• Replace NotImplementedError with abstract base classes where appropriate

  #102 opened 10 years ago by khs26
  4

• Revert recent changes

  #111 opened 10 years ago by js850
  1

• Get rcut from potential (and pass it on to cell lists?)

  #106 opened 10 years ago by kjs73
  2

• Incorrect arguments to BHRunner

  #87 opened 10 years ago by khs26
  2

• remove pele.transition_states._NEB_wrapper.create_NEB

  #77 opened 10 years ago by js850
  0

• should H0 be saved between iterations in FindTransitionState?

  #58 opened 11 years ago by js850
  0

• pele name change

  #42 opened 11 years ago by js850
  3

• Cython classes are non-pickable

  #34 opened 11 years ago by smcantab
  0

• point group order is incorrect for high symmetry clusters

  #23 opened 11 years ago by js850
  1

• deal cleanly with higher order transition states

  #2 opened 11 years ago by js850
  1

• array error

  #15 opened 11 years ago by js850
  1

• make tools to color disconnectivity graphs

  #13 opened 11 years ago by js850
  0

• lbfgs changes

  #8 opened 11 years ago by js850
  0

• minperm.f90

  #6 opened 11 years ago by js850
  0

• TransformAtomicCluster methods not consistent

  #7 opened 12 years ago by js850
  1

• permlist behavior for mindist functions should be better defined

  #5 opened 12 years ago by js850
  2

• add better tests for exact_match_periodic

  #4 opened 12 years ago by js850
  0

• implement rate calculations

  #1 opened 12 years ago by js850
  1