isayev ASE_ANI issues - Githubissues

isayev / ASE_ANI

ANI-1 neural net potential with python interface (ASE)

MIT License

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libcublas (conda-forge) not recognized

#46 marcodigennaro opened 8 months ago
2
ImportError: ~/src/ASE_ANI/lib/libboost_python.so.1.63.0: undefined symbol: _Py_fopen

#45 UnixJunkie opened 10 months ago
4
van Der Waals correction will be unavailable. Please install ased3

#44 UnixJunkie closed 10 months ago
2
ModuleNotFoundError: No module named 'ase_interface'

#43 UnixJunkie opened 10 months ago
3
install script

#42 UnixJunkie opened 10 months ago
3
support for CUDA/11.7.0

#41 pojeda opened 1 year ago
2
Inclusion of Point Charge

#40 ThorrenKirschbaum closed 1 year ago
1
ANI-2x training data set

#39 JMorado opened 3 years ago
0
Problem excecuting ani_quicktest.py with Geforce RTX 3080

#38 TeruoHIRAKAWA opened 3 years ago
6
Import Error: cannot open shared object file: No such file or directory

#37 hitarth64 opened 3 years ago
5
Add ANI-2x model

#36 cdever01 closed 4 years ago
0
ANI-2X

#35 boyuezhong opened 4 years ago
0
Periodic Boundary Conditions

#34 t-s-hofer closed 4 years ago
4
[JIT] Include serialized ANI1x and ANI1ccx model files

#33 farhadrgh opened 4 years ago
0
libAtomicNNP.so: undefined symbol

#32 saeid-lab closed 2 years ago
1
Libraries for OpenMM-ANI

#31 virginia2019 opened 4 years ago
2
add np.array per issue29

#30 bannanc opened 4 years ago
0
`ani_quicktest.py` example requires changes to script

#29 bannanc opened 4 years ago
4
Example of generating the feature vector from a geometry

#28 chenruduan closed 4 years ago
1
computing energy of a benzene crystal results in a RuntimeError

#27 leifjacobson closed 5 years ago
7
What is 'default_neighborlist' method in aev.py doing?

#26 yifanyang96 closed 5 years ago
3
libAEV.so can not open

#25 Gvinkc opened 5 years ago
2
problem installing ASED3

#24 icamps opened 5 years ago
4
geometry optimization doesn't work

#23 wen-xl closed 5 years ago
1
Add link to TorchANI

#22 zasdfgbnm closed 5 years ago
0
added notebook exasmple with nglview visualization

#21 isayev closed 5 years ago
0
Would angluar shifts from 0 to +pi be sufficient?

#20 bgobbi closed 6 years ago
2
Portable version?

#19 jchodera closed 5 years ago
15
Cuda 9.1/9.2 support

#18 moskalenko opened 6 years ago
9
Clarification on training the model

#17 siddharthal closed 6 years ago
2
wB97 single vs double precision?

#16 proteneer closed 6 years ago
1
Dataset with forces?

#15 proteneer closed 6 years ago
1
Parameter sets

#14 proteneer closed 6 years ago
4
Clarification on cross val splits?

#13 proteneer closed 6 years ago
3
Training on atomization or absolute energies?

#12 proteneer closed 6 years ago
5
Clarification on the exponential loss function

#11 proteneer closed 6 years ago
1
Experimental Support for F and S

#10 Dom1L closed 6 years ago
1
Gaussian Activation Functions

#9 lilleswing closed 6 years ago
1
Full training set?

#8 proteneer closed 6 years ago
12
D3 is currently broken

#7 isayev closed 6 years ago
1
nnfdir parameter for pyNeuroChem.molecule doesn't work without training slash

#6 zubatyuk opened 7 years ago
1
Allow passing network location as __init__ parameter to ANI and ANID3

#5 zubatyuk opened 7 years ago
2
IRC example notebook

#4 zubatyuk closed 7 years ago
0
IRC initial release

#3 zubatyuk closed 7 years ago
0
Merge pull request #1 from isayev/master

#2 zubatyuk closed 7 years ago
0
Add env.sh script.

#1 zubatyuk closed 7 years ago
0