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Installation

This page gets FRUST installed as a Python package. If you want to run ORCA, xTB, UMA, or g-xTB calculations, do this page first and then continue to External Tool Setup.

1. Create A Python Environment

Use Python 3.10 or newer. A conda environment is a convenient default:

conda create -n frust python=3.12
conda activate frust

If you already have a working computational chemistry environment, activate that instead.

2. Install FRUST

Clone the repository and install it in editable mode:

git clone <repository-url>
cd FRUST
python -m pip install -e .

This installs the frust Python package and the merge_parquet command.

3. Add Optional Extras

Install only the extras you need:

python -m pip install -e ".[cluster]"
python -m pip install -e ".[docs]"

Or install the common extras together:

python -m pip install -e ".[analytics,cluster,notebooks,docs]"

The extras add Python packages for optional workflows. They do not install external chemistry programs.

4. Check The Python Install

python - <<'PY'
import frust
print("FRUST imports successfully")
PY

If that works, the Python package is installed.

5. Decide Which Tools You Need

For basic package imports, dataframe utilities, docs, and code exploration, you can stop here.

For actual calculations, install and configure the relevant external tools:

  • xTB for xTB stages.
  • ORCA and Open MPI for ORCA stages.
  • ORCA-External-Tools for UMA and ORCA-driven g-xTB.
  • g-xTB for direct Stepper.gxtb(...) and ORCA-driven g-xTB.

The next page walks through those paths and smoke tests: External Tool Setup.