Pinned Repositories
clockwork
APDFT
APDFT calculates quantumchemical results for many molecules at once.
APHF
Arbitrary precision Hartree-Fock
bookkeeper
Data management scripts
contextshare
Simple interface for numpy arrays in multiprocessing contexts.
mlscheduling
planarity
qml
QML: Quantum Machine Learning
surge
A Fast Chemical Graph Generator
systematic_basis
ferchault's Repositories
ferchault/APDFT
APDFT calculates quantumchemical results for many molecules at once.
ferchault/contextshare
Simple interface for numpy arrays in multiprocessing contexts.
ferchault/APHF
Arbitrary precision Hartree-Fock
ferchault/bookkeeper
Data management scripts
ferchault/mlscheduling
ferchault/planarity
ferchault/qml
QML: Quantum Machine Learning
ferchault/surge
A Fast Chemical Graph Generator
ferchault/systematic_basis
ferchault/tsdb
ferchault/spectrumscan
ferchault/APDFT-TI
ferchault/ASE_calculators
ferchault/clockwork
ferchault/competing-reactions
ferchault/DiffiQult
A fully autodifferentiable and variational HF
ferchault/dotfiles
ferchault/dqc
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
ferchault/fastapi
FastAPI framework, high performance, easy to learn, fast to code, ready for production
ferchault/gaussiansrevisited
ferchault/hammett-revisited
ferchault/libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
ferchault/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
ferchault/molan
Data analytics for molecular solids melting points
ferchault/okex-api-v5
ferchault/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
ferchault/Quax
Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
ferchault/slurm_tools
tools for SLURM
ferchault/susceptibility
ferchault/xyz2mol
Converts and xyz file to an RDKit mol object