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    31 repositories

    • QMCTorch

      Public
      Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
      Python
      •
      Apache License 2.0
      •1•23•15•1•Updated Jan 12, 2024Jan 12, 2024

    • fermiflow-qmctorch

      Public
      Using the FermiFlow implementation of continuous normalizing flows for QMC with orbitals provided by QMCTorch
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Jul 6, 2023Jul 6, 2023

    • Schrodinet

      Public
      RBF-NN QMC for potential problem
      Python
      •
      Apache License 2.0
      •0•2•0•2•Updated May 8, 2023May 8, 2023

    • qmcflow

      Public
      Implementation of an element-wise normalizing flow to solve the Schrödinger equation with QMC for simple 1D potentials
      Python
      •
      Apache License 2.0
      •0•0•12•0•Updated Apr 28, 2023Apr 28, 2023

    • QuantumDraw

      Public
      Can You Beat Neural Nets at Quantum Mechanics
      HTML
      •
      Apache License 2.0
      •1•1•1•10•Updated Jan 7, 2023Jan 7, 2023

    • pyBindTaskForce

      Public
      0•0•7•0•Updated Sep 8, 2022Sep 8, 2022

    • roquefort

      Public
      Fortran refactoring tools
      Python
      •
      Apache License 2.0
      •0•12•3•0•Updated Jul 20, 2022Jul 20, 2022

    • QUICKLB

      Public
      quick loadbalancer for hpc applications
      Fortran
      •
      Apache License 2.0
      •0•0•5•0•Updated May 31, 2022May 31, 2022

    • QMCblip

      Public
      Python
      •
      Apache License 2.0
      •0•1•4•0•Updated May 18, 2022May 18, 2022

    • EigenCuda

      Public
      Offload Eigen operations to GPUs
      cpp14matrix-multiplicationgpu-computingeigen3
      C++
      •
      Apache License 2.0
      •5•17•4•2•Updated Feb 3, 2022Feb 3, 2022

    • sparse_solver

      Public
      C++
      •
      Apache License 2.0
      •0•0•0•0•Updated Aug 30, 2021Aug 30, 2021

    • carbon

      Public
      Rust package for educative purposes
      rustsciencedidactics
      Rust
      •
      Apache License 2.0
      •0•0•0•0•Updated Apr 15, 2021Apr 15, 2021

    • bicgstabl

      Public
      C++
      •0•1•0•0•Updated Mar 15, 2021Mar 15, 2021

    • blog_spectra

      Public
      Apache License 2.0
      •0•0•0•0•Updated Jan 28, 2021Jan 28, 2021

    • DavidsonPython

      Public
      Simple Implementation of the Davidson methods in Python
      Python
      •
      Apache License 2.0
      •1•2•0•0•Updated Nov 18, 2020Nov 18, 2020

    • run-cpp-on-web

      Public
      cpp2wasm blogs
      HTML
      •
      Apache License 2.0
      •2•6•3•0•Updated Oct 9, 2020Oct 9, 2020

    • cpp2wasm

      Public
      Guide to make C++ available as a web application
      guideweb-assemblypybind11json-schemacgi-scripts
      C++
      •
      Apache License 2.0
      •6•22•21•1•Updated Sep 22, 2020Sep 22, 2020

    • spectra

      Public
      A header-only C++ library for large scale eigenvalue problems
      C++
      •
      Mozilla Public License 2.0
      •131•0•22•1•Updated Sep 14, 2020Sep 14, 2020

    • QMC

      Public archive
      Deep Learning for Quantum Monte Carlo Simulations
      Python
      •
      Apache License 2.0
      •2•7•2•0•Updated Jul 16, 2020Jul 16, 2020

    • pyspectra

      Public
      Python interface to the Spectra library
      C++
      •
      Apache License 2.0
      •0•3•2•0•Updated Jul 6, 2020Jul 6, 2020

    • Fortran_Davidson

      Public
      Davidson eigensolver implemented in Fortran
      linear-algebraresearch-and-developmentmodern-fortraneigenvaluesdavidson-eigensolver
      Fortran
      •
      Apache License 2.0
      •4•16•7•0•Updated Feb 12, 2020Feb 12, 2020

    • eigensolverElemental

      Public
      C++
      •
      Apache License 2.0
      •1•0•6•1•Updated Jan 8, 2020Jan 8, 2020

    • iterativeSolversForLinearSystems

      Public
      Krylov subspace solvers for linear systems
      C++
      •0•0•0•0•Updated Oct 7, 2019Oct 7, 2019

    • pyCHAMP

      Public archive
      An implementation of Quantum Monte Carlo in Python
      pythonmonte-carlo-simulationquantum-chemistry-programs
      Python
      •
      Apache License 2.0
      •1•3•14•0•Updated Aug 14, 2019Aug 14, 2019

    • parareal

      Public
      Educational implementation of Parareal (parallel in time) algorithm in C++
      C++
      •
      Apache License 2.0
      •0•2•0•0•Updated May 6, 2019May 6, 2019

    • DavidsonEigen

      Public
      Implementation of the (matrix free) Davidson Algorithm using Eigen
      C++
      •
      Apache License 2.0
      •4•5•1•0•Updated Apr 5, 2019Apr 5, 2019

    • BiCGStabELL

      Public
      Krylov subspace iterative solvers for linear systems
      C++
      •1•2•7•0•Updated Mar 18, 2019Mar 18, 2019

    • fortran_mkl_container

      Public
      A Container for Fortran and MKL
      fortrancontainerslinear-algebranumerical-simulations
      Dockerfile
      •
      Apache License 2.0
      •0•2•0•0•Updated Mar 11, 2019Mar 11, 2019

    • BestPractices

      Public
      A list of Libraries, blogs, manual, etc. for numerical simulations best practices
      software-engineeringguidelinesbest-practices
      Apache License 2.0
      •1•0•0•0•Updated Feb 6, 2019Feb 6, 2019

    • hpGem-Docker-

      Public
      Docker file that installs hpgem on an Ubuntu base
      Dockerfile
      •0•0•0•0•Updated Jan 15, 2019Jan 15, 2019