Setting up AutoCAS¶

AutoCAS itself does not provide any utilities to perform quantum chemical calculations. It relies on interfaces to quantum chemistry packages. Currently only the OpenMolcas electronic sturcture program package in combination with QCMaquis is supported. However, it is easy to set up a new interface (see section New Interfaces).

Installation¶

Currently AutoCAS can be installed via pip or manually with git and pip (see sections below).

Basic Requirements¶

AutoCAS utilizes a couple of third-party packages, which are defined in the requirements.txt.

All requirements are automatically installed by installing AutoCAS over one of the following methods.

pip¶

Prerequisites¶

python3.6+

Install¶

This methods allows you to install the package via pip.

pip install scine-autocas

Git + pip¶

Prerequisites¶

git

python3.6+

Install¶

This methods requires you to first clone the repository and install the package over pip.

git clone <autocas-repo>
cd autoCAS
pip install -r requirements.txt
pip install .

Set up OpenMolcas¶

Up to this point OpenMolcas does not provide any way to call itself from a native Python interfaces. Hence, AutoCAS calls OpenMolcas directly over pymolcas. In order to do so, please set the environment variable MOLCAS pointing to the build directory.

export MOLCAS=/path/to/Molcas/build