eljost/pysisyphus

Issues

• Geo. Opt. in redundant coordinates

  #309 opened 5 months ago by sespic
  1

• Unexpected multithreading handling for xtb in NEB

  #297 opened 9 months ago by O2-AC
  3

• Is it possible to add external potential?

  #296 opened 9 months ago by jjlex
  0

• TypeError: __init__() got an unexpected keyword argument 'cluster'

  #287 opened a year ago by manuelperezesc
  3

• Help with AFIR calculation

  #292 opened a year ago by danstine
  1

• thermo module 'QCData' is not defined

  #286 opened a year ago by sespic
  2

• Suppress printing/file i/o option

  #285 opened a year ago by ncasetti7
  2

• Overlap.render_cdd_cube() seems broken

  #281 opened a year ago by eljost
  0

• DifferentPrimitivesException in some COS calculations

  #278 opened a year ago by RaphaelRobidas
  3

• rx_modes not detected

  #275 opened a year ago by rayzhel
  3

• RICC2 hessian

  #220 opened a year ago by AdityaNPanda
  4

• PySCF calculator using CASSCF

  #249 opened a year ago by EmotionalSupportBurrito
  4

• FileNotFoundError

  #262 opened a year ago by kleflick
  1

• Support for SE-GSM?

  #267 opened a year ago by mhyeok1
  1

• Implement uniform interface for loading (stored) wavefunction

  #260 opened a year ago by eljost
  0

• Adding a new calculator

  #248 opened 2 years ago by baumeier
  5

• Excited State optimization with wfoverlap not working

  #250 opened 2 years ago by QuantumChemist123
  4

• how to use keywords with pyscf

  #247 opened 2 years ago by small-bamboo
  3

• Issue with finding configuration file when running calculation

  #239 opened 2 years ago by ectm96
  4

• Filtering in pysisplot --all-energies

  #237 opened 2 years ago by eljost
  0

• Read binary CI vector file from ORCA

  #233 opened 2 years ago by LeiTong-NJU
  8

• ORCA Singlet-to-Triplet TDDFT ES_OPT AssertionError

  #226 opened 2 years ago by fredauski
  2

• Trust radius reduction for "Unexpected energy increase" of negligible size

  #221 opened 2 years ago by ptrab
  0

• highlight optimization criteria when being below their threshold in stdout

  #215 opened 2 years ago by ptrab
  0

• Recursive Micro-Cycle Scheme

  #211 opened 3 years ago by sheepforce
  1

• Preoptimization & AFIR

  #219 opened 2 years ago by eljost
  0

• Advice concerning coordinate exceptions in COS calculations

  #218 opened 2 years ago by RaphaelRobidas
  4

• Evaluate reintroduction of auxillary interfragment bonds

  #216 opened 2 years ago by eljost
  0

• Charge must be doubled in double_mol calculations.

  #213 opened 3 years ago by eljost
  0

• pysisplot --render_cdds

  #212 opened 3 years ago by ptrab
  0

• NEB

  #198 opened 3 years ago by Kr0n0ss
  3

• Dimer run

  #204 opened 3 years ago by faridf
  12

• reading grad.npy (psi4)

  #182 opened 3 years ago by sunghwan-choi
  12

• NEB error with Gaussian calculator

  #193 opened 3 years ago by Kr0n0ss
  16

• Optimizers convergence thresholds

  #196 opened 3 years ago by Kr0n0ss
  2

• Visualization of Normal Modes

  #194 opened 3 years ago by Kr0n0ss
  2

• Allow to disable Geometry.reparametrize and IPIServer.get_coords

  #192 opened 3 years ago by eljost
  0

• Energies in cycle_.trj

  #190 opened 3 years ago by O2-AC
  4

• No match found for 'SCF Energy', found 'RMS' when using tsopt with g16

  #183 opened 3 years ago by timcypresswong
  2

• Example for solvated barrier calculation

  #188 opened 3 years ago by eljost
  0

• Refactor using() in testing.py

  #186 opened 3 years ago by eljost
  0

• Add pysisrc entrypoint

  #180 opened 3 years ago by eljost
  0

• Different energy lowerings in initial displacement from TS using 2nd/3rd derivs

  #179 opened 3 years ago by eljost
  0

• Number of normal modes for linear molecules

  #176 opened 3 years ago by eljost
  2

• Reopen

  #177 opened 3 years ago by nongaum2112
  1

• Bug in Turbomole Hessian parsing code

  #173 opened 3 years ago by chburger
  2

• Fix Turbomole COS test

  #174 opened 3 years ago by eljost
  0

• Dump information from conical intersection optimization

  #172 opened 3 years ago by eljost
  0

• Support failing tasks for scripts that utilize Luigi

  #171 opened 3 years ago by eljost
  0

• Proper dumping GrowingNewtonTrajectory

  #170 opened 3 years ago by eljost
  0