scope-qc 0.9.5

SCOPE: Chemically-aware workflow automation for molecules and molecular crystals. Core package

scope-qc

scope-qc is the core SCOPE package: A Chemically-Aware Workflow-Automation Software for Molecules and Molecular Crystals

It provides the main object model and workflow engine used across the SCOPE project. Optional add-ons such as scope-azo and scope-sco build on top of this core package.

Documentation

• Repository and source code: https://github.com/QTC-IQAC/Scope
• Preprint: https://doi.org/10.26434/chemrxiv.15001415/v1
• Tutorials: https://github.com/QTC-IQAC/Scope_Tutorials

Installation

create and activate conda environment and install pip:

conda create --name scope python=3.12 
conda activate scope
conda install pip

# `cell2mol` is an external dependency and must currently be installed separately from its source repository.
pip install git+https://github.com/lcmd-epfl/cell2mol.git

Option 1: from PyPI

pip install scope-qc    # Core Modules

Quantum Espresso pseudopotentials:

• scope-qc ships only the Vanderbilt_USPP library
• Efficiency and Precision are distributed separately through the GitHub releases page: https://github.com/QTC-IQAC/Scope/releases
• To use either of them, download the corresponding release asset and extract the Efficiency/ or Precision/ folder into scope/software/quantum_espresso/PP_Libraries/ inside your installed scope-qc package

Option 2: from repository

git clone https://github.com/QTC-IQAC/Scope.git
cd Scope
pip install -e core

Option 3: from TestPyPi:

pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple/ scope-qc

Dependencies

The core package depends on:

• numpy
• networkx < 3.3
• scipy
• rdkit
• ipykernel
• plotly
• nbformat
• jupyter
• matplotlib
• platformdirs

External prerequisite:

• cell2mol, installed separately from https://github.com/lcmd-epfl/cell2mol.git

Python requirement:

• Python 3.12

Command Line Interface

The core package provides the scope command with subcommands for configuring SCOPE environments, creating systems, and running tasks.

For help:

scope -h

Usage

SCOPE is typically used through the command line to:

• configure environments: scope config
• create systems: scope create_single and scope create_many
• execute workflows: scope run

For Quantum Espresso jobs, pp_library = vanderbilt is available by default. If you select efficiency or precision, install that library first from the GitHub releases page above.

System objects are saved in binary files that can then be inspected later in notebooks or other interactive sessions.

License

See the repository-level LICENSE file for licensing information.