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votca
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PyVOTCA
Generic tools to interact with Votca using Python
Apache License 2.0
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add numerical polarizability
#33
rubengerritsen
opened
3 years ago
0
Allow nested dot notation
#32
felipeZ
closed
3 years ago
0
Allow nested dot notation for Options
#31
felipeZ
opened
3 years ago
0
remove the permutations calculations out of get_grad
#30
felipeZ
closed
3 years ago
4
Move the permutation calculation out of the get_gradient method
#29
felipeZ
closed
3 years ago
0
make example run as tests
#28
felipeZ
closed
3 years ago
3
Make examples run as test
#27
felipeZ
closed
3 years ago
0
Update setup.py
#26
gtirimbo
closed
3 years ago
3
Update README.rst
#25
gtirimbo
closed
3 years ago
2
Electron phonon
#24
baumeier
closed
3 years ago
2
Orca support
#23
felipeZ
closed
3 years ago
3
Add reader/writer for orca gradient and Hessian
#22
baumeier
closed
3 years ago
8
BUG: visualizion plot_absorption_gaussian
#21
felipeZ
closed
3 years ago
9
Conventions
#20
felipeZ
closed
3 years ago
4
Enforce Python conventions
#19
felipeZ
closed
3 years ago
0
Numerical gradient
#18
baumeier
closed
3 years ago
1
Naming
#17
junghans
closed
3 years ago
4
add deepcopy to options
#16
felipeZ
closed
3 years ago
0
Add Orca support
#15
felipeZ
closed
3 years ago
5
Electron-Phonon coupling
#14
gtirimbo
closed
3 years ago
1
Moving objects
#13
baumeier
closed
3 years ago
0
test for add atom
#12
baumeier
closed
3 years ago
0
Move data and data manipulation function
#11
baumeier
closed
3 years ago
1
Options for using orca as dft package
#10
baumeier
closed
3 years ago
1
Absorption spectrum with Gaussian lineshape
#9
baumeier
closed
3 years ago
6
Hotfix of #6 and #7
#8
felipeZ
closed
3 years ago
2
HDF5 reading broken
#7
baumeier
closed
3 years ago
0
add_atom() broken
#6
baumeier
closed
3 years ago
0
add schema validation to user input
#5
felipeZ
opened
3 years ago
3
Single particle spectrum plot
#4
baumeier
opened
3 years ago
0
Absorption spectrum with FuQu lineshape
#3
baumeier
opened
3 years ago
0
Absorption spectrum with Gaussian profile
#2
baumeier
closed
3 years ago
0
refactor molecule
#1
felipeZ
closed
3 years ago
2