Installation Guide #

Install chemparseplot using your preferred package manager.

Requirements #

Python 3.10, 3.11, or 3.12
pip, uv, pixi, or conda

Quick Install #

Using pip #

# Basic installation
pip install chemparseplot

# With plotting support
pip install "chemparseplot[plot]"

# With all optional dependencies
pip install "chemparseplot[all]"

Using uv #

uv add chemparseplot

Using pixi #

pixi add chemparseplot

Using conda #

conda install -c conda-forge chemparseplot

Platform-Specific Instructions #

Linux #

No special requirements. All features work on Linux.

# Recommended: use uv for fastest installation
curl -LsSf https://astral.sh/uv/install.sh | sh
uv add chemparseplot

macOS #

No special requirements. All features work on macOS.

# Using Homebrew Python
brew install python
pip install chemparseplot

Windows #

Most features work on Windows. Note:

OPI requires ORCA 6.1+ for Windows
Some parallel features work best with WSL2

# Using pip
pip install chemparseplot

# Or using conda
conda install -c conda-forge chemparseplot

Optional Dependencies #

Plotting (Recommended)#

pip install "chemparseplot[plot]"

Includes:

matplotlib
cmcrameri (scientific colormaps)

NEB Processing #

pip install "chemparseplot[neb]"

Includes:

ase (Atomic Simulation Environment)
h5py (HDF5 support)
polars (fast dataframes)

ORCA 6.1+ Support #

pip install orca-pi

Official ORCA Python Interface for parsing ORCA 6.1+ JSON output.

All Dependencies #

pip install "chemparseplot[all]"

Verification #

Test your installation:

python -c "import chemparseplot; print(chemparseplot.__version__)"

Expected output: version number (e.g., “0.2.0”)

Troubleshooting #

“ModuleNotFoundError: No module named ‘chemparseplot’”#

Ensure you installed in the correct Python environment:

# Check which Python is being used
which python
python --version

# Install in correct environment
/path/to/python -m pip install chemparseplot

“ImportError: No module named ‘matplotlib’”#

Install plotting dependencies:

pip install "chemparseplot[plot]"

“ImportError: No module named ‘opi’”#

Install OPI for ORCA 6.1+ support:

pip install orca-pi

Or use legacy parser for ORCA < 6.1.

Installation fails with permission error #

Use user installation:

pip install --user chemparseplot

Or use virtual environment:

python -m venv .venv
source .venv/bin/activate
pip install chemparseplot

Development Installation #

For contributing to chemparseplot:

# Clone repository
git clone https://github.com/HaoZeke/chemparseplot
cd chemparseplot

# Install in editable mode with all dependencies
uv sync --all-extras

# Run tests
uv run pytest

See: Contributing Guidelines

Next Steps #

Tutorials - Learn how to use chemparseplot
FAQ - Common questions
Reference - API documentation