Tillsten

blend2d

2D Vector Graphics Engine Powered by a JIT Compiler

cetz

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

imgui_bundle

Your fast track to powerful GUIs: Dear ImGui Bundle, an extensive toolkit for Python and C++ with immediate mode efficiency.

xtb

Semiempirical Extended Tight-Binding Program Package

dragonffi

C Foreign Function Interface and JIT using Clang/LLVM

cppyy

symfit

Symbolic Fitting; fitting as it should be.

pyoptsparse

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

crest

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

avogadroapp

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

blender-plots

Python library for making 3D plots with blender

beautiful-atoms

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

gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

pybaselines

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

TeensyTimerTool

Generic Interface to Teensy Timers

pytorch-lasso

L1-regularized least squares with PyTorch

qforce

DataLab

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

skultrafast

Time-resolved spectroscopy toolbox for python

benchmark-qm

Let's benchmark quantum chemistry packages!

Devil_DFT_Tutorial_IJQC_2020

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

NISE_2015

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

RING

ligparam

Simple GUI to facilitate ligand parametrization using OpenMM

attune

Tools for tuning optical parametric amplifiers and multidimensional spectrometers.

trtoolbox

Toolbox for time-resolved spectroscopic data

blendplotpy

gpibUSB

Python library for use with the Prologix GPIB USB controller

montecarbo

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 code is a bash script and it executes simple orders to generate the Z-matrix of the neutral molecule of interest. After that, a Fortran90 code based on a pseudo-random number generator (MonteCarlo method) is executed to asign dihedral angles to the different rotamers present in the structure (5-, 6-, 7-membered ring conformers and OH, NH2, CH2OH and so on). In order to transform the Z-matrix into a PDB or XYZ file, the program requires the installation of an external code (Babel, for example, default). The program also have a GIC implementation of the Cremer and Pople puckering coordinates for 5-, 6- and 7-membered ring ready to use in Gaussian16. Once the structures are generated and optimized using the preferred Quantum Mechanics software for the user, a second code is ready to execute AutoDock Vina in order to dock the different conformers of the molecule of interest in the active site of a wide family of enzymes. (More information in README file)

model-fitting

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