Pinned Repositories
blog
Random thoughts about Software engineering
dev_info
Links to useful guides
eigenvalues
symmetric matrices algorithms to compute eigenvalue/eigenvector pairs
Haskell-abinitio
contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method
MolcasDynAnalyzer
Set of tools to extract energies and internal coordinates from a molecular dynamics simulation done with Molcas. The compiled code is distributed and execute in clusters that use the Slurm resources manager
NumericalAlgorithms
Optimization Algorithms in Haskell
ceiba
Web service to manage scientific simulation data
swan
Statistical models to predict new materials
qmflows
This library tackles the construction and efficient execution of computational chemistry workflows
xtp
GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
felipeZ's Repositories
felipeZ/eigenvalues
symmetric matrices algorithms to compute eigenvalue/eigenvector pairs
felipeZ/Haskell-abinitio
contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method
felipeZ/NumericalAlgorithms
Optimization Algorithms in Haskell
felipeZ/MolcasDynAnalyzer
Set of tools to extract energies and internal coordinates from a molecular dynamics simulation done with Molcas. The compiled code is distributed and execute in clusters that use the Slurm resources manager
felipeZ/blog
Random thoughts about Software engineering
felipeZ/dev_info
Links to useful guides
felipeZ/dotfiles
felipeZ/Dynamics
General Ab initio on the fly molecular dynamics interface
felipeZ/felipeZ
felipeZ/felipez.github.io
felipeZ/flusso
Collect and process data streams
felipeZ/libint-feedstock
A conda-smithy repository for libint.