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Issues list

"Need at least 1 alpha and 1 beta electron" error possibly due to occupation array handling
#182 opened Oct 14, 2024 by mmuelle6
2
Refactor documentation build
#179 opened Aug 19, 2024 by maxscheurer
adcc.get_n_threads() doesn't seem to work
#173 opened Mar 18, 2024 by EvGeGr
2
Symmetry of states
#171 opened Feb 23, 2024 by Emilioerc
RAM usage usage Question about how to use adcc
#164 opened Jan 20, 2023 by Sharlekin
2
mkl not properly built with conda bug Something isn't working
#151 opened May 11, 2022 by t-fransson
Higher dimensional Tensors
#147 opened Feb 14, 2022 by jonasleitner
6
Run example scripts on CI CI Related to CI and CD testing Test system and test improvements
#142 opened Jan 13, 2022 by maxscheurer
4
Eigensolvers for non-symmetric matrices feature New feature or request
#135 opened Dec 16, 2021 by maxscheurer
8
AdcMatrix for different ADC schemes
#129 opened May 25, 2021 by Drvanon
3
How to obtain the one-particle density matrix of the MP ground state properties Related to property calculations and ISR usage Question about how to use adcc
#128 opened Apr 21, 2021 by Edumars
2
More user-friendly excited state properties of degenerate states feature New feature or request
#127 opened Apr 15, 2021 by golnik
5
Issue with setup.py install if adcc is a dependency
#121 opened Dec 29, 2020 by maxscheurer
1
Roadmap for 0.16.0
#113 opened Dec 10, 2020 by mfherbst
8 of 12 tasks
2
Automatic documentation deployment CI Related to CI and CD documentation Improvements or additions to documentation
#112 opened Dec 10, 2020 by mfherbst
Jacobi-Anderson solver feature New feature or request
#111 opened Dec 10, 2020 by mfherbst
Basis set interpolation of ADC amplitude vectors
#110 opened Dec 10, 2020 by mfherbst
6 tasks
Checkpointing for ADC calculations feature New feature or request
#109 opened Dec 10, 2020 by mfherbst
4 tasks
Better automatic selection of frozen-core and frozen-virtual feature New feature or request
#108 opened Dec 10, 2020 by mfherbst
Avoid multiple computation of ERI blocks for CVS calculations performance Speed or efficiency
#107 opened Dec 10, 2020 by maxscheurer
CVS State-to-state transition densities feature New feature or request
#101 opened Nov 27, 2020 by maxscheurer
Feature suggestion: Support for adding custom subspaces feature New feature or request
#100 opened Nov 25, 2020 by obackhouse
6
More verbose output if desired feature New feature or request
#88 opened Aug 21, 2020 by maxscheurer
5
ESP charges feature New feature or request properties Related to property calculations and ISR
#82 opened Jul 12, 2020 by Edumars
1
Visualisation ideas properties Related to property calculations and ISR
#63 opened May 20, 2020 by mfherbst
ProTip! What’s not been updated in a month: updated:<2024-10-23.