ngpb4py 0.2.0

Thin Python wrapper for NextGenPB

ngpb4py

ngpb4py is a thin Python wrapper for NextGenPB.

Features

• Typed configuration, input, runner, and result objects
• Pluggable execution backends with Apptainer as the default runtime
• Structured parsing for documented log sections and potential output files
• Per-run scratch directories with automatic cleanup on successful runs

Installation

To install the latest stable version run:

pip install ngpb4py

Warning: Apptainer must be installed on your system. See the Apptainer installation guide for setup instructions.

By default ngpb4py searches your system PATH for the Apptainer executable.

To specify a custom Apptainer path, pass apptainer_path to NgpbRunner:

runner = NgpbRunner(apptainer_path="/custom/path/to/apptainer")

Quick Start

from ngpb4py import NgpbConfig, NgpbRunner

config = NgpbConfig.defaults()
result = NgpbRunner(nproc=16).run(
    config,
    pqr="molecule.pqr",
    workdir="/tmp/ngpb-scratch",
    verbose=3,
)

print(result.log.grid.total_nodes)
print(result.log.energies.total_electrostatic_energy_kt)

phi_surf = result.parsed_outputs["phi_surf.txt"]
if phi_surf:
    print(phi_surf.coordinates[:10])
    print(phi_surf.potentials[:10])

Running Examples

The repository includes runnable examples under examples/ that mirror the NextGenPB tutorial.

• examples/exercise1/
• examples/exercise2/
• examples/exercise3/
• examples/exercise4/

Run an example from the repository root with Python after installing the package:

python examples/exercise1/exercise1.py

Testing

The test suite uses pytest, which is not installed by default with the base package. Install the development dependencies first:

uv sync --group dev

Then run the full test suite:

uv run --group dev python -m pytest

Runtime Backends

By default, NgpbRunner uses Apptainer with the published SIF image:

https://github.com/concept-lab/NextGenPB/releases/download/NextGenPB_v1.0.0/NextGenPB.sif

If you prefer Docker, build or provide a Docker image and pass the image name to NgpbRunner.

To add flags directly to apptainer exec, pass container_exec_args:

runner = NgpbRunner(
    nproc=4,
    container_exec_args=["--nv", "--containall"],
)

Working With Results

NgpbResult exposes the parsed NextGenPB terminal log through result.log. Each documented section is available as a typed object when present in the output:

• result.log.system
• result.log.domain
• result.log.surface
• result.log.grid
• result.log.solver
• result.log.energies

Only parsed values are exposed on these section objects. The parser does not attach raw per-section log text to result.log.*.

When NextGenPB writes any of the following files, NgpbResult parses them and exposes them through result.parsed_outputs:

• phi_surf.txt
• phi_nodes.txt
• phi_on_atoms.txt

Each parsed file is returned as a PotentialSampleSet with:

• coordinates: List[List[float]], where each item is [x, y, z]
• potentials: List[float], where each item matches the corresponding coordinate

Run Behavior and Verbosity

The workdir argument is treated as a scratch parent directory. Each call to run() creates a unique child directory so concurrent runs do not collide.

Successful runs are cleaned up by default. To keep generated files, logs, and staged inputs on disk, pass keep_files=True. On failures, the per-run directory is kept automatically for debugging.

Use the runner verbose argument, or set NgpbRunner(verbosity=...), to control wrapper logging:

• 0: warnings and errors only
• 1: high-level run progress
• 2: debug logging from the wrapper
• 3: debug logging plus streaming backend output when supported

This affects the wrapper logs printed by ngpb4py. Parsed terminal output remains available afterwards through result.log.

Contributing

Clone this repository and run the following from root of the repository:

# Create and install a virtual environment
uv sync --python 3.10 --all-extras

# Activate the virtual environment
source .venv/bin/activate

# Install the pre-commit hooks
pre-commit install --install-hooks

• This project follows the Conventional Commits standard to automate Semantic Versioning and Keep A Changelog with Commitizen.
• Run poe from within the development environment to print a list of Poe the Poet tasks available to run on this project.
• Run uv add {package} from within the development environment to install a run time dependency and add it to pyproject.toml and uv.lock. Add --dev to install a development dependency.
• Run uv sync --upgrade from within the development environment to upgrade all dependencies to the latest versions allowed by pyproject.toml. Add --only-dev to upgrade the development dependencies only.
• Run cz bump to bump the package's version, update the CHANGELOG.md, and create a git tag. Then push the changes and the git tag with git push origin main --tags.

License

This repository and the published Python package ngpb4py are licensed under the GNU GPL v3.0.

ngpb4py is a separate Python wrapper project. It is not the NextGenPB solver itself, and its license statement applies to the wrapper code in this repository.

NextGenPB is the upstream solver project maintained at https://github.com/concept-lab/NextGenPB. That project is distributed separately, includes its own copyright notices, and is also marked there as GPL-3.0 licensed. When you use ngpb4py, you should distinguish between:

• ngpb4py: this Python wrapper package and repository
• NextGenPB: the external solver, container image, documentation, and source code provided by the upstream project