sheepforce Goto Github PK

cclib

Parsers and algorithms for computational chemistry logfiles

cp2k

Quantum chemistry and solid state physics software package

crest

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

datavisplanner

A docker compose infrastructure for the planning data analyses and visualisations.

exckel

creating summaries from excited state calculations from different QC software

haskell-cpython

haskell-tools

A collection of simple haskell tools, useful for my quantum chemistry

haskell_data.chemistry

Modules for working with chemical Formats

hchem

Tools for working on chemical Data

hoptics

Calculation of optical data from spectra

i-pi

i-PI: a universal force engine

ihaskell

A Haskell kernel for the Jupyter project.

inside

Monitoring the conditions in UHV experiments by interfacing multiple devices

jupyenv

Declarative and reproducible Jupyter environments - powered by Nix

lichem

This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable and frozen electron density force fields. Functionality is also present for standard point-charge based force fields, pure MM, and pure QM calculations.

lichem_qmmm

Symbiotic computational chemistry; Public repository.

linreg

mpi-hs

MPI bindings for Haskell

my-resume

Another LaTeX template for a resume/CV.

nixos-qchem

Nix derivations for HPC/Quantum chemistry software packages

nixpkgs

Nix Packages collection

poltype2

Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA

psqueue

Priority Search Queue

pysisyphus

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

qcelemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

reaction-diffusion-simulation

Simulation of diffusion-reaction network systems by numerical methods

spectraalign

Combine Spectra from different ranges

spicy

This is a mirror of the GitLab repository.

tensforflow-haskell

Haskell bindings for TensorFlow

thermorawfileparser

Thermo RAW file parser that runs on Linux/Mac and all other platforms that support Mono