sheepforce Phillip Seeber

Library of exchange-correlation functionals with arbitrary-order derivatives

Calculation of maximally localised Wannier functions

Application-focused API for memory management on NUMA & GPU architectures

File format and library for the storage of quantum chemical wave functions

TOML parser implementation for data serialization and deserialization in Fortran

Procedural Fortran testing framework

Light-weight tight-binding framework

Simple single node task scheduler

Computes sparse tensor expressions on CPUs and GPUs

Specialized Parallel Linear Algebra, providing distributed GEMM functionality for specific matrix distributions with optional GPU acceleration

Sparse 3D FFT library with MPI, OpenMP, CUDA and ROCm support

Domain specific library for electronic structure calculations

Reimplementation of the DFT-D3 program

Light-weight tight-binding framework

Domain specific library for electronic structure calculations

Reimplementation of the DFT-D3 program

Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry

Periodic table, physical constants and molecule parsing for quantum chemistry

Python-based simulations of chemistry framework

Multipole moment solver for quantum chemistry and polarisable embedding

Toolkit for molecular simulation using high performance GPU code

Unique molecular identifiers for molecular barcoding

Python library for reading, writing, and converting computational chemistry file formats and generating input files

Universal force engine for ab initio and force field driven (path integral) molecular dynamics

Density functional theory and beyond within the projector-augmented wave method

Container class boilerplate killer

Machine learning descriptors for atomistic systems

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

C++ and Python library for Polarizable Embedding

Light-weight tight-binding framework

Computes sparse tensor expressions on CPUs and GPUs

Domain specific library for electronic structure calculations

Reimplementation of the DFT-D3 program

Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry

Periodic table, physical constants and molecule parsing for quantum chemistry

Python-based simulations of chemistry framework

Multipole moment solver for quantum chemistry and polarisable embedding

Toolkit for molecular simulation using high performance GPU code

Unique molecular identifiers for molecular barcoding

Python library for reading, writing, and converting computational chemistry file formats and generating input files

Universal force engine for ab initio and force field driven (path integral) molecular dynamics

Density functional theory and beyond within the projector-augmented wave method

Container class boilerplate killer

Machine learning descriptors for atomistic systems

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

C++ and Python library for Polarizable Embedding

Molecular metadynamics library

Parallel, multi-physics simulation code for subsurface flow and transport

API for the Polarizable Continuum Model

Common orbital optimisation algorithms for quantum chemistry

Toolkit for molecular simulation using high performance GPU code

Electronegativity equilibration model for atomic partial charges

Molecular structure store for testing

MIT Photonic-Bands: computation of photonic band structures in periodic media

Desktop integration of high performance computing resources

Unique molecular identifiers for molecular barcoding

Moustache templates for Bash

Library of exchange-correlation functionals with arbitrary-order derivatives

Modular computation tool chain library

Library for Voronoi integration of electron densities

Portable C library of density functionals with van der Waals interactions for density functional theory

Molecular point group symmetry lib

Many-body dispersion library

Modern Fortran JSON API

JSON parser on top of TOML implementation

Qt plotting framework

Reusable DFT Grids for the Masses