psi4 | Source Quantum Chemistry – an electronic structure package | Dataset library

Since the server already had preinstalled conda packages and i hadn't got sudo priveleges to the server, psi4 isn't persistently stored.

To work arround that you have to make a folder in your jupyter directory the folder of the package. I paste what worked for me below.

conda_dir=$HOME/conda-psi4 mkdir $conda_dir conda create --yes python=3.6 -p $conda_dir . /opt/conda/etc/profile.d/conda.sh conda activate $conda_dir conda install --yes python=3.6 psi4 psi4-rt -c psi4 -p $conda_dir conda install --yes p ython=3.6 matplotlib -p $conda_dir conda install --yes python=3.6 ipykernel -p $conda_dir python3.6 -m ipykernel install --user --name p4env jupyter kernelspec list conda deactivate conda env list

The main issue was that a follow-on command (check back in the question edits for the win_index line of code, if interested) was failing because the results from lapply were suspect.

Troubleshooting that found the problem:

• when the error hits, the value of both random_list and data_phipsi[k_row,] were reasonable and not suspect;
• however, the output from lapply was all NA

So diving into the function RMSDA, it was noticed that difference looked fine up until