Olexandr Isayev ASE_ANI Issues

isayev/ASE_ANI Issues

libcublas (conda-forge) not recognized
Updated 4 months ago2
Import Error: cannot open shared object file: No such file or directory
Updated 4 months ago5
`ani_quicktest.py` example requires changes to script
Updated 10 months ago4
ImportError: ~/src/ASE_ANI/lib/libboost_python.so.1.63.0: undefined symbol: _Py_fopen
Updated 10 months ago4
Cuda 9.1/9.2 support
Updated 10 months ago9
problem installing ASED3
Updated 10 months ago4
libAEV.so can not open
Updated 10 months ago2
ModuleNotFoundError: No module named 'ase_interface'
Updated 10 months ago3
van Der Waals correction will be unavailable. Please install ased3
Closed 10 months ago2
install script
Updated 10 months ago3
support for CUDA/11.7.0
Updated a year ago2
Inclusion of Point Charge
Closed a year ago1
Problem excecuting ani_quicktest.py with Geforce RTX 3080
Updated 2 years ago6
Libraries for OpenMM-ANI
Updated 2 years ago2
libAtomicNNP.so: undefined symbol
Closed 3 years ago1
ANI-2x training data set
Updated 3 years ago
ANI-2X
Updated 4 years ago
Periodic Boundary Conditions
Closed 4 years ago4
Example of generating the feature vector from a geometry
Closed 5 years ago1
What is 'default_neighborlist' method in aev.py doing?
Closed 5 years ago3
computing energy of a benzene crystal results in a RuntimeError
Closed 5 years ago7
geometry optimization doesn't work
Closed 6 years ago1
Portable version?
Closed 6 years ago15
Would angluar shifts from 0 to +pi be sufficient?
Closed 6 years ago2
Clarification on training the model
Closed 6 years ago2
wB97 single vs double precision?
Closed 6 years ago1
Dataset with forces?
Closed 6 years ago1
Parameter sets
Closed 6 years ago4
Training on atomization or absolute energies?
Closed 7 years ago5
Clarification on cross val splits?
Closed 7 years ago3
Clarification on the exponential loss function
Closed 7 years ago1
Experimental Support for F and S
Closed 7 years ago1
Gaussian Activation Functions
Closed 7 years ago1
D3 is currently broken
Closed 7 years ago1
Full training set?
Closed 7 years ago12
nnfdir parameter for pyNeuroChem.molecule doesn't work without training slash
Updated 7 years ago1
Allow passing network location as __init__ parameter to ANI and ANID3
Updated 7 years ago2

isayev / ASE_ANI

isayev/ASE_ANI Issues

libcublas (conda-forge) not recognized

Import Error: cannot open shared object file: No such file or directory

`ani_quicktest.py` example requires changes to script

ImportError: ~/src/ASE_ANI/lib/libboost_python.so.1.63.0: undefined symbol: _Py_fopen

Cuda 9.1/9.2 support

problem installing ASED3

libAEV.so can not open

ModuleNotFoundError: No module named 'ase_interface'

van Der Waals correction will be unavailable. Please install ased3

install script

support for CUDA/11.7.0

Inclusion of Point Charge

Problem excecuting ani_quicktest.py with Geforce RTX 3080

Libraries for OpenMM-ANI

libAtomicNNP.so: undefined symbol

ANI-2x training data set

ANI-2X

Periodic Boundary Conditions

Example of generating the feature vector from a geometry

What is 'default_neighborlist' method in aev.py doing?

computing energy of a benzene crystal results in a RuntimeError

geometry optimization doesn't work

Portable version?

Would angluar shifts from 0 to +pi be sufficient?

Clarification on training the model

wB97 single vs double precision?

Dataset with forces?

Parameter sets

Training on atomization or absolute energies?

Clarification on cross val splits?

Clarification on the exponential loss function

Experimental Support for F and S

Gaussian Activation Functions

D3 is currently broken

Full training set?

nnfdir parameter for pyNeuroChem.molecule doesn't work without training slash

Allow passing network location as init parameter to ANI and ANID3