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.. index:: Installation

Installation

Package availability

:program:`PyMoDia` is distributed via the Python Package Index (PyPI) and can be installed using the standard Python package manager pip.

The recommended way to use :program:`PyMoDia` is within a dedicated Python environment, which avoids dependency conflicts and ensures reproducible results.

Creating a separate Python environment

It is strongly recommended to install :program:`PyMoDia` in a clean virtual environment rather than into a system-wide Python installation.

Using venv (Python ≥ 3.8)

Create a new virtual environment:

python -m venv pymodia-env

Activate the environment:

  • On Linux or macOS:

    source pymodia-env/bin/activate

  • On Windows:

    pymodia-env\Scripts\activate

Once activated, all installed packages will be isolated within this environment.

Installing PyMoDia

With the environment activated, install :program:`PyMoDia` from PyPI:

pip install pymodia

This will install :program:`PyMoDia` along with its required visualization dependencies.

Electronic structure backends

:program:`PyMoDia` itself is a visualization package. It does not perform electronic structure calculations.

To construct molecular orbital diagrams directly from ab initio electronic structure data, an external quantum-chemical backend is required.

Currently supported backends

These packages provide Hartree-Fock or density-functional-theory calculations whose results can be passed directly to :program:`PyMoDia`.

Important limitation

Direct construction of molecular orbital diagrams from electronic structure calculations is intended for use with minimal basis sets only. Minimal basis sets preserve a clear correspondence between atomic orbitals (AOs) and molecular orbitals (MOs), which is essential for producing meaningful MO diagrams with explicit AO-MO connections.

For larger or highly flexible basis sets, this correspondence becomes ambiguous, and :program:`PyMoDia` is therefore not designed to visualize such results.

Summary

  • :program:`PyMoDia` is installed via PyPI using pip.
  • A separate virtual environment is strongly recommended.
  • :program:`PyMoDia` does not perform electronic structure calculations.
  • To build MO diagrams from computed wavefunctions, a backend such as PyQInt is required.
  • Direct AO-MO diagram construction is intended for minimal basis sets only.