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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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Dipole Moments
#81
Edumars
closed
4 years ago
6
Implement guesses in python
#80
mfherbst
closed
3 years ago
1
AdcMatrix block-wise tests
#79
mfherbst
closed
4 years ago
0
Pandas DataFrame export
#78
maxscheurer
closed
4 years ago
8
Move MTMs, diffdms and transition dms to python
#77
mfherbst
closed
4 years ago
9
Amend evaluate function
#76
maxscheurer
closed
4 years ago
5
Update Travis to travis-ci.com
#75
mfherbst
closed
4 years ago
2
Amend modified transition moments
#74
Drrehn
closed
4 years ago
6
Install CPPE directly from pip
#73
maxscheurer
closed
4 years ago
0
Tests broken because of issues with PySCF/CPPE
#72
mfherbst
closed
4 years ago
3
Implement ADC equations on the python side
#71
mfherbst
closed
3 years ago
34
Implement PCM and other solvation models supported in backends
#70
mfherbst
opened
4 years ago
2
Fix linear combination regression
#69
mfherbst
closed
4 years ago
0
Numpy Pin Conda
#68
maxscheurer
closed
4 years ago
0
Update to most recent benchmark results
#67
mfherbst
closed
4 years ago
1
Integrate opt_einsum
#66
mfherbst
closed
4 years ago
1
Lazy Tensor evaluation
#65
mfherbst
closed
4 years ago
2
Fix small inconsistencies in ExcitedStates
#64
mfherbst
opened
4 years ago
1
Visualisation ideas
#63
mfherbst
opened
4 years ago
0
More documentation
#62
mfherbst
closed
4 years ago
0
Lower tolerances for methyloxirane
#61
mfherbst
closed
4 years ago
0
A few small fixes and get started on new docs.
#60
mfherbst
closed
4 years ago
0
CIS functionality tests
#59
maxscheurer
opened
4 years ago
0
User-defined property_method
#58
maxscheurer
closed
4 years ago
3
Ensure set_from_ndarray converts to C-style order
#57
mfherbst
closed
4 years ago
2
Rotatory strengths
#56
maxscheurer
closed
4 years ago
23
Serialisation of ExcitedStates to disk / pandas
#55
mfherbst
opened
4 years ago
0
Stop installing stdlib
#54
mfherbst
closed
4 years ago
0
Improve documentation on quatities form ExcitedStates
#53
mfherbst
opened
4 years ago
0
Simplify obtaining NTOs and related quantities
#52
mfherbst
opened
4 years ago
0
NTOs
#51
Edumars
closed
4 years ago
2
Broken link and improved wording
#50
mfherbst
closed
4 years ago
0
Conda suggestions
#49
mfherbst
closed
4 years ago
9
Update config for binder
#48
mfherbst
closed
4 years ago
0
Multiple Python versions for conda
#47
maxscheurer
closed
4 years ago
0
Binder is broken
#46
maxscheurer
closed
4 years ago
2
Add conda build configuration
#45
mfherbst
closed
4 years ago
0
Pass error-avoiding flag to setup as well
#44
mfherbst
closed
4 years ago
0
Amend setup.py for conda builds
#43
mfherbst
closed
4 years ago
0
Pop install_requires for conda build
#42
maxscheurer
closed
4 years ago
0
Small refactoring in AdcCore.py
#41
mfherbst
closed
4 years ago
0
Include noradrenaline benchmark data
#40
mfherbst
closed
4 years ago
0
Antisymmetrise ERI tensor inside adccore during import
#39
mfherbst
closed
4 years ago
2
Enable python 3.8 in Travis and setup.py
#38
mfherbst
closed
4 years ago
0
ADC matrix blockview
#37
mfherbst
closed
4 years ago
4
Add binder support
#36
mfherbst
closed
4 years ago
2
Add adcc paper doi to some places.
#35
mfherbst
closed
4 years ago
0
Add tutorial-style notebooks to explain ADC theory
#34
mfherbst
opened
4 years ago
1
Add documentation about libadcc
#33
mfherbst
closed
4 years ago
0
Implement crude estimates for memory requirements
#32
mfherbst
closed
3 years ago
1
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