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eigenvalues
symmetric matrices algorithms to compute eigenvalue/eigenvector pairsHaskell-abinitio
contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock methodNumericalAlgorithms
Optimization Algorithms in HaskellMolcasDynAnalyzer
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 managerdotfiles
Dynamics
General Ab initio on the fly molecular dynamics interfaceblog
Random thoughts about Software engineeringflusso
Collect and process data streamsfelipeZ
felipez.github.io
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