qmfcalc 0.1.2

Python bindings for quadrupole mass filter voltage calculations

qmfcalc

Quadrupole mass filter calculation utilities.

Python

The Python package builds a native extension with pybind11:

python -m pip install .

Python 3.12 and 3.13 are supported targets.

or directly from a Git checkout:

python -m pip install git+https://github.com/<owner>/<repo>.git

Use it from Python:

import qmfcalc

result = qmfcalc.calculate_voltages(
    r0_mm=15.0,
    target_m_over_q_amu_per_z=250.0,
    resolution=250.0,
    rf_frequency_mhz=1.0,
)

print(result["rf_voltage_v"], result["dc_voltage_v"])

inverse = qmfcalc.calculate_mass_resolution(
    r0_mm=15.0,
    rf_voltage_v=result["rf_voltage_v"],
    dc_voltage_v=result["dc_voltage_v"],
    rf_frequency_mhz=1.0,
)

print(inverse["m_over_q_amu_per_z"], inverse["resolution"])

rf_voltage_v is the per-rod peak-to-peak RF voltage. dc_voltage_v is the pole-to-pole DC voltage. calculate_mass_resolution uses the same voltage conventions and returns the transmitted mass-to-charge value in amu/Z plus the resolving power.

The GitHub Actions workflow in .github/workflows/python-package.yml builds and tests Python 3.12 and 3.13 Linux and Windows wheels on pushes and pull requests.

PyPI release

Configure a PyPI pending trusted publisher with:

• PyPI project name: qmfcalc
• Owner: kenji0923
• Repository: qmfcalc
• Workflow name: publish-pypi.yml
• Environment name: pypi

Then publish a GitHub Release from a version tag, for example:

git tag v0.1.2
git push origin v0.1.2

The .github/workflows/publish-pypi.yml workflow builds the Python 3.12 and 3.13 Linux and Windows wheels, builds the source distribution, and publishes them to PyPI.