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54 Open 101 Closed
54 Open 101 Closed
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Issues list

Restructure code to expect multipole moment integrals in the last dimension enhancement
#312 opened Sep 5, 2024 by eljost
Geo. Opt. in redundant coordinates
#309 opened Aug 16, 2024 by sespic
1
Help with AFIR calculation
#292 opened Feb 18, 2024 by danstine
1
TypeError: __init__() got an unexpected keyword argument 'cluster'
#287 opened Jan 29, 2024 by manuelperezesc
3
Overlap.render_cdd_cube() seems broken bug
#281 opened Dec 20, 2023 by eljost
DifferentPrimitivesException in some COS calculations bug
#278 opened Nov 23, 2023 by RaphaelRobidas
3
rx_modes not detected
#275 opened Oct 30, 2023 by rayzhel
3
Implement uniform interface for loading (stored) wavefunction enhancement
#260 opened Jul 21, 2023 by eljost
2 of 7 tasks
Excited State optimization with wfoverlap not working
#250 opened May 17, 2023 by QuantumChemist123
4
Adding a new calculator
#248 opened Apr 25, 2023 by baumeier
5
how to use keywords with pyscf
#247 opened Mar 24, 2023 by small-bamboo
3
Filtering in pysisplot --all-energies enhancement
#237 opened Jan 2, 2023 by eljost
Preoptimization & AFIR enhancement
#219 opened Aug 22, 2022 by eljost
Evaluate reintroduction of auxillary interfragment bonds enhancement
#216 opened Jul 14, 2022 by eljost
Charge must be doubled in double_mol calculations. bug
#213 opened May 25, 2022 by eljost
pysisplot --render_cdds
#212 opened May 20, 2022 by ptrab
Recursive Micro-Cycle Scheme
#211 opened May 19, 2022 by sheepforce
1
Dimer run
#204 opened Apr 22, 2022 by faridf
12
NEB bug
#198 opened Mar 24, 2022 by Kr0n0ss
3
Optimizers convergence thresholds
#196 opened Mar 12, 2022 by Kr0n0ss
2
Visualization of Normal Modes
#194 opened Mar 10, 2022 by Kr0n0ss
2
Allow to disable Geometry.reparametrize and IPIServer.get_coords enhancement
#192 opened Mar 1, 2022 by eljost
Example for solvated barrier calculation
#188 opened Feb 21, 2022 by eljost
Refactor using() in testing.py
#186 opened Feb 16, 2022 by eljost
reading grad.npy (psi4)
#182 opened Feb 14, 2022 by sunghwan-choi
12
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