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Quantum-Dynamics-Hub
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libra-code
https://quantum-dynamics-hub.github.io/libra/index.html
GNU General Public License v3.0
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Small qtag.cpp and compute changes
#162
mdutra21
closed
2 years ago
0
Updated LHAe and BATe to accept model_params dict
#161
mdutra21
closed
2 years ago
1
Bug fixes in LibraPy in step2 + Together mode cube visualization
#159
MohammadShakiba
closed
2 years ago
0
Minor QTAG variable renaming
#158
mdutra21
closed
2 years ago
0
Devel
#156
mdutra21
closed
2 years ago
0
Switch from nstates to states list
#155
mdutra21
closed
2 years ago
0
Bug fixes + NBRA type calculations for step4
#154
MohammadShakiba
closed
2 years ago
0
Devel
#153
mdutra21
closed
2 years ago
0
Added cube visualizatio to step2
#151
MohammadShakiba
closed
2 years ago
0
qtag/save updates
#150
mdutra21
closed
2 years ago
0
QTAG LHA Fix
#149
mdutra21
closed
2 years ago
0
Updated qtag/save.py
#148
mdutra21
closed
2 years ago
0
a couple of questions on the parameter settings in the step4 of the Libra/CP2K workflow for NA-MD
#147
Elvin2527
closed
2 years ago
3
QTAG Docs Updates
#146
mdutra21
closed
2 years ago
0
qtag_mom, qtag_prop updates
#145
mdutra21
closed
2 years ago
0
txt2 Saver Update + Dict Update
#144
mdutra21
closed
2 years ago
0
qtag_save.py, MD notebook changes
#143
mdutra21
closed
2 years ago
1
Nested dicts and getattr calls in Python QTAG
#142
mdutra21
closed
2 years ago
0
Devel
#141
mdutra21
closed
2 years ago
1
Devel
#140
mdutra21
closed
2 years ago
0
n-state generalization QTAG
#139
mdutra21
closed
2 years ago
0
Devel
#138
mdutra21
closed
2 years ago
0
Retry of qtag_ham.py changes
#137
mdutra21
closed
2 years ago
0
Devel
#136
mdutra21
closed
2 years ago
0
Add files via upload
#135
mdutra21
closed
2 years ago
1
bug fixes for single-particle SDs
#134
MohammadShakiba
closed
2 years ago
0
Libra/CP2K workflow completed
#133
MohammadShakiba
closed
2 years ago
0
QTAG
#132
mdutra21
closed
2 years ago
0
A new working version for step2 and step3 of the Libra/Libint interface
#130
MohammadShakiba
closed
2 years ago
0
Modified CP2K/Libra/Libint interface for DFT and xTB calculations
#129
MohammadShakiba
closed
2 years ago
0
Added new functions for step3 of xTB in CP2K
#127
MohammadShakiba
closed
2 years ago
0
possible bug in hpc.utils.py
#126
alexvakimov
opened
2 years ago
0
Fixed distribute_cp2k_xtb_jobs
#125
liz-stippell
closed
2 years ago
0
Devel
#124
mdutra21
closed
2 years ago
0
make libint2 errors
#123
DanteArchangel
closed
3 years ago
2
Actual *installation* instructions ?
#122
mboisson
closed
3 years ago
3
Latest version depends on an unreleased version of Libint ?
#121
mboisson
closed
3 years ago
4
Added complex data type to MATRIX2nparray( data ) function. The real and imaginary parts are both 64 bit float. This will return both MATRIX and CMATRIX objects of Libra into numpy array.
#120
Pulokesh
closed
2 years ago
0
QTAG Ver 1
#119
mdutra21
closed
3 years ago
0
Libra/CP2K-extended tight-binding
#118
MohammadShakiba
closed
3 years ago
0
The MD tutorial files in tests/test_md are not updated
#117
MrigankaParasar
closed
3 years ago
2
Libra/CP2K-Libint2 interface
#116
MohammadShakiba
closed
3 years ago
0
Devel
#115
MohammadShakiba
closed
3 years ago
0
step2_recipes.py has been updated in a few ways. The function that ge…
#113
bsmith24
closed
3 years ago
0
The methods in the step2_recipes.py module have been checked and are …
#112
bsmith24
closed
3 years ago
0
Devel
#111
bsmith24
closed
3 years ago
0
Devel
#110
bsmith24
closed
3 years ago
0
Step2 using the CUBE files now only outputs overlaps, time-overlaps, …
#109
bsmith24
closed
3 years ago
0
Update Gaussian_methods.py
#108
MohammadShakiba
closed
3 years ago
0
Update pdos.py
#107
MohammadShakiba
closed
3 years ago
0
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