Rangsiman Ketkaew
Rangsiman Ketkaew
@MarkDaoust I have my own repo for simply coding TF: https://github.com/rangsimanketkaew/tensorflow_cpp_api/blob/main/load_model_tensorflow_cpp.md. I can also help write a notebook for in-depth working with TF Ops, Graph, ClientSession, and etc. via C++...
You can source the setup file before compiling/running, like this: ``` source /home/.../cp2k/tools/toolchain/install/setup ``` This will add SpLA library links to env var.
Hi, the metals in your complex are Pb, which have not been found as metal by OctaDist because of the following condition in the if-else statement that is used to...
It seems that the new octahedron search algorithm in v.3.0.0 could not find the ligand atoms. Could you try v.2.6.1 instead? You can install it using the command: ``` pip...
Thanks for the suggestion. We will have a look at it.
There is no certain way to do population analysis to determine atomic charge; therefore, I guess that this is the reason why the passing of charges has not been implemented...