Software for analysis of time-resolved and transient absorption data from pump-probe experiments (1D) and 2D-IR

Time-resolved spectroscopy toolbox for python

Python reader of LabVIEW RSRC files (VI, CTL, LLB). File format description on the Wiki.

Electrical design, firmware and Python library for a low noise high resolution wide bandwidth Linear CCD and Teensy 4 (MCU) implementation with trigger, gate, and sync.

litgen: a tool to generate Python bindings for C++ code, for humans.

CeTZ: ein Typst Zeichenpaket - A library for drawing stuff with Typst.

pyOptSparse is an object-oriented framework for formulating and solving nonlinear constrained optimization problems in an efficient, reusable, and portable manner.

CREST - A program for the automated exploration of low-energy molecular chemical space.

From expressive code to powerful GUIs in no time: a fast, feature-rich, cross-platform toolkit for C++ & Python.

Open-source Platform for Scientific and Technical Data Processing and Visualization

L1-regularized least squares with PyTorch

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

The Devil in the Details: A Tutorial Review on Some Undervalued Aspects of Density Functional Theory Calculations

Let's benchmark quantum chemistry packages!

Simple GUI to facilitate ligand parametrization using OpenMM

MonteCarbo is a software to construct simple 5-, 6- and 7-membered ring multifunctionalized monosaccharides and nucleobases and to dock them into target glyco- and RNA/DNA- active enzymes. The core…

A plugin to use Nvidia GPU in PySCF package

Semiempirical Extended Tight-Binding Program Package

Python library for making 3D plots with blender

Symbolic Fitting; fitting as it should be.

This is a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2DIR, 2DES, 2DSFG, and F-2DES)

A Python library of algorithms for the baseline correction of experimental data.

Python module for drawing and rendering beautiful atoms and molecules using Blender.

Tools for tuning optical parametric amplifiers and multidimensional spectrometers.

Python library for use with the Prologix GPIB USB controller

Toolbox for time-resolved spectroscopic data

MATLAB app for fitting two-dimensional infrared spectra (2D IR)