Kai Lin Woon

icon indicating a website link https://www.linkedin.com/in/kl-woon-8943854b/

icon location Always interested in exploring the limit of science and technology via automation, simulation and instrument interface

Results 2 comments of Kai Lin Woon

Optimisation always fails even for a simple methane molecule

I will wait for the new release on conda-forge. If I clone from Github, I have a few pages of conflicts with different modules required to run the qubekit.

Optimisation always fails even for a simple methane molecule

The step i used to install this package conda create -p ~/QUBEKit -c conda-forge -c psi4/label/dev psi4 openff-toolkit python=3.6 conda install -c omnia openmm python=3.6 conda install -c conda-forge geometric...