Anselmoo

spectrafit

📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution functions.

TanabeSugano

A python-solver for Tanabe-Sugano and energy-correlation diagrams

bashplot

Instant data plotting from the terminal into the terminal

pandas2tensorboard

Pandas DataFrames converted to TensorBoard Format

dotfile_update

edrixs

An open source toolkit for simulating RIXS spectra based on ED

homebrew-core

🍻 Default formulae for the missing package manager for macOS

itables

Pandas DataFrames as Interactive DataTables

keras-tuner

Hyperparameter tuning for humans

keras-tuner-feedstock

A conda-smithy repository for keras-tuner.

lmfit-py

Non-Linear Least Squares Minimization, with flexible Parameter settings, based on scipy.optimize, and with many additional classes and methods for curve fitting.

moplots

Molecular Orbital Plots as Batch Series for ORCA

pandas-profiling

Create HTML profiling reports from pandas DataFrame objects

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

vscode-material-icon-theme

Available on the VSCode Marketplace

Anselmoo

.trunk

Used by Trunk. Learn more at https://docs.trunk.io/check/github-integration

ash

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

atomistic-toolbox

An Atomistic Toolbox - A VUE.js app for having the most important parameters on your screen

cclib

Parsers and algorithms for computational chemistry logfiles

itables-feedstock

A conda-smithy repository for itables.

keras-tuner-extensionpack

An extension pack for keras-tuner for providing additional optimizers

pre-commit-snippets

A snippet collection to set up your pre-commit config

pydantic

Data validation using Python type hints

skills-publish-packages

My clone repository

statsmodels

Statsmodels: statistical modeling and econometrics in Python

tennis-game-set

useful-math-functions

useful-math-functions for Optimization, Benchmarking, Visualizing, and more ...

useful-optimizer

"A dedicated set of optimization algorithms for numeric problems.

visual-studio-code

🧛🏻‍♂️ Dark theme for Visual Studio Code