c2tk is a dockerized environment to run psi4 with qcengine, gpaw and orca with ase:

• python 3.9
• source build:libvdwxc-0.4.0
• latest packages from pypi:
  • python-dotenv, loguru
  • ase, gpaw, rdkit-pypi
  • networkx, matplotlib, nglview
• install support for orca-5.0.2 (if you download the binary from the official site)

1. clone repo

2. download orca 5.0.2
   ORCA is free only for academic use
   register here and go downloads.
   click ORCA 5.0.2 post and choose ORCA 5.0.2, Linux, x86-64, shared-version, .tar.xz Archive.

cd c2tk
mkdir .downloads
cp <your-download-path>/orca_5_0_2_linux_x86-64_shared_openmpi411.tar.xz .downloads

3. build image

./c2tk bulid

Basically you can use docker and docker compose commands. We provide a script ./c2tk for your convenience.

./c2tk help

run c2tk container

./c2tk up

within ~1 minutes Jupyter notebook server will be ready.
you can connect to the server via http://localhost:8989 .
The default password is Passw0rd!.

run c2tk shell

./c2tk bash

The default working dir is /c2tk.
You can try to run nwchem_openmpi or /opt/orca501/orca.

run ipython shell

./c2tk ipython

or run your python scripts

./c2tk python examples/test.py

./c2tk down

@software{Baik_C2TK_Computational_Chemistry_2021,
title = {{C2TK: Computational Chemistry Toolkit}},
author = {Baik, Jinserk},
doi = {10.5281/zenodo.5574254},
url = {https://github.com/jinserk/c2tk.git},
version = {0.0.1},
month = {10},
year = {2021}
}

BSD 3-Clause License