adc-connect/adcc

Issues

• Remove old `AmplitudeVector` style

  #181 opened 3 months ago by maxscheurer
  0

• Roadmap for 0.16.0

  #113 opened 4 years ago by mfherbst
  2

• "Need at least 1 alpha and 1 beta electron" error possibly due to occupation array handling

  #182 opened 3 months ago by mmuelle6
  2

• Implement PCM and other solvation models supported in backends

  #70 opened 3 months ago by mfherbst
  2

• Use GHA Setup-Miniconda

  #120 opened 3 months ago by maxscheurer
  2

• Conda-forge deployment

  #138 opened 4 months ago by maxscheurer
  17

• Excited state rotatory strength

  #170 opened 4 months ago by dpadula85
  2

• Regenerate PySCF PCM reference data

  #178 opened 4 months ago by maxscheurer
  0

• SciPy>=1.11 and PySCF

  #167 opened 5 months ago by maxscheurer
  2

• Refactor documentation build

  #179 opened 5 months ago by maxscheurer
  0

• adcc.get_n_threads() doesn't seem to work

  #173 opened 10 months ago by EvGeGr
  2

• ImportError: cannot import name 'HartreeFockProvider' from 'libadcc' (unknown location)

  #172 opened 10 months ago by EvGeGr
  0

• Symmetry of states

  #171 opened a year ago by Emilioerc
  0

• Remove NumPy upper version pin from `setup.py`/`environment_dev_linux.yml`

  #163 opened 2 years ago by maxscheurer
  1

• Future of reference data for tests

  #159 opened 2 years ago by maxscheurer
  5

• RAM usage

  #164 opened 2 years ago by Sharlekin
  2

• mkl not properly built with conda

  #151 opened 3 years ago by t-fransson
  0

• How to change the location of scratch directory

  #150 opened 3 years ago by ggdhzdx
  2

• Higher dimensional Tensors

  #147 opened 3 years ago by jonasleitner
  6

• Eigensolvers for non-symmetric matrices

  #135 opened 3 years ago by maxscheurer
  8

• Run example scripts on CI

  #142 opened 3 years ago by maxscheurer
  4

• matplotlib and pandas as optional dependencies

  #140 opened 3 years ago by maxscheurer
  1

• Installation issue on Ubuntu:18.04

  #133 opened 3 years ago by proexcuse
  6

• Exceptions are thrown in a way not supported by C++17

  #131 opened 4 years ago by Drvanon
  16

• AdcMatrix for different ADC schemes

  #129 opened 4 years ago by Drvanon
  3

• How to obtain the one-particle density matrix of the MP ground state

  #128 opened 4 years ago by Edumars
  2

• More user-friendly excited state properties of degenerate states

  #127 opened 4 years ago by golnik
  5

• RuntimeError: Prohibited to create memoryview without Py_buffer

  #126 opened 4 years ago by obackhouse
  3

• Issue with setup.py install if adcc is a dependency

  #121 opened 4 years ago by maxscheurer
  1

• Automatic documentation deployment

  #112 opened 4 years ago by mfherbst
  0

• MacOS Big Sur Compatibility

  #116 opened 4 years ago by maxscheurer
  3

• Conda dev deployment

  #115 opened 4 years ago by mfherbst
  8

• Move adccore to adcc

  #105 opened 4 years ago by maxscheurer
  3

• Jacobi-Anderson solver

  #111 opened 4 years ago by mfherbst
  0

• Basis set interpolation of ADC amplitude vectors

  #110 opened 4 years ago by mfherbst
  0

• Checkpointing for ADC calculations

  #109 opened 4 years ago by mfherbst
  0

• Better automatic selection of frozen-core and frozen-virtual

  #108 opened 4 years ago by mfherbst
  0

• Avoid multiple computation of ERI blocks for CVS calculations

  #107 opened 4 years ago by maxscheurer
  0

• CVS State-to-state transition densities

  #101 opened 4 years ago by maxscheurer
  0

• Feature suggestion: Support for adding custom subspaces

  #100 opened 4 years ago by obackhouse
  6

• Problem running adcc: Prohibited to create memoryview without Py_buffer

  #94 opened 4 years ago by BranisalavStankovic
  6

• More verbose output if desired

  #88 opened 4 years ago by maxscheurer
  5

• Memory management

  #86 opened 4 years ago by Edumars
  2

• ESP charges

  #82 opened 4 years ago by Edumars
  1

• Dipole Moments

  #81 opened 4 years ago by Edumars
  6

• Serialisation of ExcitedStates to disk / pandas

  #55 opened 5 years ago by mfherbst
  0

• User-defined property_method

  #58 opened 5 years ago by maxscheurer
  3

• Tests broken because of issues with PySCF/CPPE

  #72 opened 5 years ago by mfherbst
  3

• Visualisation ideas

  #63 opened 5 years ago by mfherbst
  0

• CIS functionality tests

  #59 opened 5 years ago by maxscheurer
  0