issues
search
adc-connect
/
adcc
adcc: Seamlessly connect your program to ADC
https://adc-connect.org
GNU General Public License v3.0
32
stars
19
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Nuclear Gradients
#124
maxscheurer
opened
3 years ago
36
Updates for solvent models (new user interface, new schemes)
#123
maxscheurer
closed
3 years ago
16
Test conda build with dev lt
#122
maxscheurer
closed
3 years ago
1
Issue with setup.py install if adcc is a dependency
#121
maxscheurer
opened
3 years ago
1
Use GHA Setup-Miniconda
#120
maxscheurer
opened
3 years ago
2
Python OneParticleOperator
#119
maxscheurer
closed
3 years ago
5
Adapt AdcMemory for libxm
#118
mfherbst
closed
3 years ago
36
Update docs regarding pip MacOS support
#117
mfherbst
closed
3 years ago
0
MacOS Big Sur Compatibility
#116
maxscheurer
closed
3 years ago
3
Conda dev deployment
#115
mfherbst
closed
3 years ago
8
Various small fixes
#114
mfherbst
closed
3 years ago
3
Roadmap for 0.16.0
#113
mfherbst
opened
3 years ago
2
Automatic documentation deployment
#112
mfherbst
opened
3 years ago
0
Jacobi-Anderson solver
#111
mfherbst
opened
3 years ago
0
Basis set interpolation of ADC amplitude vectors
#110
mfherbst
opened
3 years ago
0
Checkpointing for ADC calculations
#109
mfherbst
opened
3 years ago
0
Better automatic selection of frozen-core and frozen-virtual
#108
mfherbst
opened
3 years ago
0
Avoid multiple computation of ERI blocks for CVS calculations
#107
maxscheurer
opened
3 years ago
0
Make adcc fully open-source
#106
mfherbst
closed
3 years ago
68
Move adccore to adcc
#105
maxscheurer
closed
3 years ago
3
Python-side Møller-Plesset
#104
maxscheurer
closed
3 years ago
20
Fixes for conda on GHA
#103
maxscheurer
closed
3 years ago
2
Small fixes and modularisation of Lanczos
#102
mfherbst
closed
3 years ago
0
CVS State-to-state transition densities
#101
maxscheurer
opened
3 years ago
0
Feature suggestion: Support for adding custom subspaces
#100
obackhouse
opened
3 years ago
6
Loosen platform restrictions
#99
mfherbst
closed
3 years ago
6
Implement singles guesses in python
#98
mfherbst
closed
3 years ago
1
Switch to github actions
#97
mfherbst
closed
3 years ago
1
Implement to_qcvars function
#96
mfherbst
closed
3 years ago
2
Implementation of Block-Lanczos procedure
#95
mfherbst
closed
3 years ago
3
Problem running adcc: Prohibited to create memoryview without Py_buffer
#94
BranisalavStankovic
closed
3 years ago
6
Introduce InputError
#93
mfherbst
closed
3 years ago
14
Publication update
#92
mfherbst
closed
3 years ago
0
State-to-state transition densities
#91
maxscheurer
closed
3 years ago
27
Fix error in Docs
#90
maxscheurer
closed
3 years ago
0
Update publications
#89
maxscheurer
closed
3 years ago
1
More verbose output if desired
#88
maxscheurer
opened
3 years ago
5
Extend documentation of `memory_pool`.
#87
mfherbst
closed
3 years ago
0
Memory management
#86
Edumars
closed
3 years ago
2
Downgrade 10.14 XCode version in CI
#85
maxscheurer
closed
4 years ago
0
Fix additional argument
#84
mfherbst
closed
4 years ago
1
Add LGTM
#83
maxscheurer
closed
4 years ago
12
ESP charges
#82
Edumars
opened
4 years ago
1
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
Previous
Next