Installation

Requirements

We recommend Python versions 3.9 to 3.11. Please note that block2=0.5.2 has not been packaged for Python newer than 3.11 on pypi.org. The Active Space Finder’s main dependencies [1] are the following software packages:

• numpy and scipy

• PySCF for general electronic structure calculations

• block2 for DMRG calculations

• matplotlib and networkx for visualization of ASF metrics

• Jmol for visualization of molecular orbitals

Installation from source

After checking out the repository, a local installation of the ASF package from the source directory requires two steps:

pip install .
./init_dmrgscf_settings.sh

First, the dependencies are installed via pip. Because the ASF code is built upon PySCF and Block2 for DMRG calculations, a configuration file for PySCF’s dmrgscf plugin is created in a second step. For convenience, the ASF package includes a script to create the configuration file automatically (run ./init_dmrgscf_settings.sh --help to learn more about its usage).

The examples directory contains Jupyter notebooks. To work with those, you may need to install Jupyter Notebook or a similar software.

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[1]

For a full list of dependencies please check pyproject.toml in the root directory of the Active Space Finder repository.