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adc-connect
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adcc
adcc: Seamlessly connect your program to ADC
https://adc-connect.org
GNU General Public License v3.0
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adcc.get_n_threads() doesn't seem to work
#173
EvGeGr
opened
3 months ago
2
ImportError: cannot import name 'HartreeFockProvider' from 'libadcc' (unknown location)
#172
EvGeGr
closed
3 months ago
0
Symmetry of states
#171
Emilioerc
opened
4 months ago
0
Excited state rotatory strength
#170
dpadula85
opened
7 months ago
2
Additional operator integrals and selection of gauge origin
#169
frieschneider
opened
11 months ago
0
IP/EA-ADC up to 3rd order
#168
fedy9
opened
11 months ago
1
SciPy>=1.11 and PySCF
#167
maxscheurer
opened
1 year ago
1
Try psi4 on Conda CI
#166
maxscheurer
closed
1 year ago
3
Newer conda gcc
#165
maxscheurer
closed
1 year ago
1
RAM usage
#164
Sharlekin
opened
1 year ago
2
Remove NumPy upper version pin from `setup.py`/`environment_dev_linux.yml`
#163
maxscheurer
closed
1 year ago
1
Fix CI
#162
maxscheurer
closed
1 year ago
0
Add CodeQL workflow for GitHub code scanning
#161
lgtm-com[bot]
closed
1 year ago
3
Solvation effects via DDX
#160
mfherbst
closed
1 year ago
3
Future of reference data for tests
#159
maxscheurer
closed
1 year ago
5
Transition dipole moments for asymmetric operators
#158
apapapostolou
closed
1 year ago
6
Review cycle1
#157
BauerMarco
closed
1 year ago
0
Update list of authors
#156
apapapostolou
closed
1 year ago
0
Third-order ISR properties
#155
RMaier1
opened
1 year ago
0
implement isrmatrix_vector_product
#154
apapapostolou
closed
1 year ago
6
Full and approximate polaritonic ADC energies up to second order
#153
BauerMarco
opened
1 year ago
4
Avoid overly smart opteinsum
#152
mfherbst
closed
2 years ago
0
mkl not properly built with conda
#151
t-fransson
opened
2 years ago
0
How to change the location of scratch directory
#150
ggdhzdx
closed
2 years ago
2
Projectors and projected ADC matrix
#149
mfherbst
closed
2 years ago
0
Simplify README.txt
#148
susilehtola
closed
2 years ago
0
Higher dimensional Tensors
#147
jonasleitner
opened
2 years ago
6
Conda-forge badge and doc update
#146
maxscheurer
closed
2 years ago
0
Fix bug with pyscf module import
#145
maxscheurer
closed
2 years ago
10
Smoke Tests
#144
maxscheurer
closed
2 years ago
5
Remove our own conda and add Conda Python to CI tests
#143
maxscheurer
closed
2 years ago
3
Run example scripts on CI
#142
maxscheurer
opened
2 years ago
4
Make pandas and mpl dependencies for optional features
#141
maxscheurer
closed
2 years ago
6
matplotlib and pandas as optional dependencies
#140
maxscheurer
closed
2 years ago
1
Adapt sha256sums for older versions
#139
maxscheurer
closed
2 years ago
1
Conda-forge deployment
#138
maxscheurer
opened
2 years ago
17
Psi4 tests on CI
#137
maxscheurer
closed
1 year ago
2
Remove duplicate InvalidReference.py
#136
maxscheurer
closed
2 years ago
2
Eigensolvers for non-symmetric matrices
#135
maxscheurer
opened
2 years ago
8
Remove Python 3.6
#134
maxscheurer
closed
2 years ago
2
Installation issue on Ubuntu:18.04
#133
proexcuse
closed
2 years ago
6
LR-PCM ADC for PSI4
#132
jonasleitner
closed
2 years ago
24
Exceptions are thrown in a way not supported by C++17
#131
Drvanon
closed
3 years ago
16
Add DIP scheme to adc-connect
#130
Drvanon
opened
3 years ago
0
AdcMatrix for different ADC schemes
#129
Drvanon
opened
3 years ago
3
How to obtain the one-particle density matrix of the MP ground state
#128
Edumars
opened
3 years ago
2
More user-friendly excited state properties of degenerate states
#127
golnik
opened
3 years ago
5
RuntimeError: Prohibited to create memoryview without Py_buffer
#126
obackhouse
closed
3 years ago
3
Fix AmplitudeVector and coveralls
#125
maxscheurer
closed
3 years ago
0
Nuclear Gradients
#124
maxscheurer
opened
3 years ago
36
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