sheepforce

NixOS-QChem

Nix expressions for HPC/Quantum chemistry software packages

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

Spicy

This is a mirror of the GitLab repository.

sheepforce/Exckel

creating summaries from excited state calculations from different QC software

sheepforce/cclib

Parsers and algorithms for computational chemistry logfiles

sheepforce/cp2k

Quantum chemistry and solid state physics software package

sheepforce/crest

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

sheepforce/DataVisPlanner

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

sheepforce/haskell-cpython

sheepforce/Haskell-Tools

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

sheepforce/Haskell_Data.Chemistry

Modules for working with chemical Formats

sheepforce/HChem

Tools for working on chemical Data

sheepforce/Hoptics

Calculation of optical data from spectra

sheepforce/Inside

Monitoring the conditions in UHV experiments by interfacing multiple devices

sheepforce/Spicy

This is a mirror of the GitLab repository.

sheepforce/i-pi

i-PI: a universal force engine

sheepforce/IHaskell

A Haskell kernel for the Jupyter project.

sheepforce/jupyenv

Declarative and reproducible Jupyter environments - powered by Nix

sheepforce/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.

sheepforce/LICHEM_QMMM

Symbiotic computational chemistry; Public repository.

sheepforce/linreg

sheepforce/mpi-hs

MPI bindings for Haskell

sheepforce/my-resume

Another LaTeX template for a resume/CV.

sheepforce/NixOS-QChem

Nix derivations for HPC/Quantum chemistry software packages

sheepforce/nixpkgs

Nix Packages collection

sheepforce/poltype2

Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA

sheepforce/PSQueue

Priority Search Queue

sheepforce/pysisyphus

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

sheepforce/QCElemental

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

sheepforce/Reaction-Diffusion-Simulation

Simulation of diffusion-reaction network systems by numerical methods

sheepforce/SpectraAlign

Combine Spectra from different ranges

sheepforce/tensforflow-haskell

Haskell bindings for TensorFlow

sheepforce/ThermoRawFileParser

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