Von Domaros Lab

Welcome to the GitHub Landing Page of the Von Domaros Lab! 👋

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Software Access¶

We distribute our software through custom conda and pypi channels.

Conda Channel: https://mvondomaros-lab.github.io/conda
PyPI Index: https://mvondomaros-lab.github.io/pypi

Pixi Setup

We recommend to use pixi.

Linux & MacOS

Windows

Setup

curl -fsSL https://pixi.sh/install.sh | sh

Configuration

~/.config/pixi/config.toml

default-channels = [
    "https://prefix.dev/conda-forge",
    "https://mvondomaros-lab.github.io/conda"
]

[pypi-config]
extra-index-urls = [
    "https://mvondomaros-lab.github.io/pypi"
]

Setup

powershell -ExecutionPolicy ByPass -c "irm -useb https://pixi.sh/install.ps1 | iex"

Configuration

%USERPROFILE%\.pixi\config.toml

default-channels = [
    "https://prefix.dev/conda-forge",
    "https://mvondomaros-lab.github.io/conda"
]

[pypi-config]
extra-index-urls = [
    "https://mvondomaros-lab.github.io/pypi"
]

Repositories¶

PDDA ✨

A Python library for estimating diffusivities from one-dimensional molecular dynamics trajectories.

PhotoSwitchLab 💡

Practical exercise introducing Theoretical Chemistry to first-year students of Chemistry.

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