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    481 repositories

    • PYSEQM

      Public
      an interface to semi-empirical quantum chemistry methods implemented with pytorch
      Python
      •
      Other
      •18•45•2•0•Updated Dec 18, 2024Dec 18, 2024

    • BIORAD

      Public
      Machine learning prediction of protein-protein binding affinity
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • singularity-eos

      Public
      Performance portable equations of state and mixed cell closures
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •8•28•66•9•Updated Dec 18, 2024Dec 18, 2024

    • Nautilus

      Public
      A collection of useful utilities for simulating nuclear reactions and related applications.
      0•0•0•0•Updated Dec 18, 2024Dec 18, 2024

    • Architector

      Public
      The architector python package - for 3D metal complex design. C22085
      molecular-structurescomputational-chemistrymolecular-simulationd-blockactinideslanthanidesrare-earth-elements
      Python
      •
      Other
      •6•41•2•1•Updated Dec 17, 2024Dec 17, 2024

    • artemis

      Public
      Astrophysical multifluid radiation hydrodynamics code
      C++
      •
      Other
      •7•16•0•5•Updated Dec 17, 2024Dec 17, 2024

    • dsi

      Public
      LANL Data Science Infrastructure Project
      Python
      •4•5•28•2•Updated Dec 17, 2024Dec 17, 2024

    • spiner

      Public
      Performance portable routines for generic, tabulated, multi-dimensional data
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •3•7•8•4•Updated Dec 17, 2024Dec 17, 2024

    • ports-of-call

      Public
      Performance Portability Utilities
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •1•5•9•3•Updated Dec 17, 2024Dec 17, 2024

    • PLEIADES

      Public
      PLEIADES: Python Library Extensions for Isotopic Analysis via Detailed Examination of SAMMY results
      Python
      •
      Other
      •3•3•3•1•Updated Dec 17, 2024Dec 17, 2024

    • BEE

      Public
      Python
      •
      Other
      •3•17•129•7•Updated Dec 17, 2024Dec 17, 2024

    • dfnWorks

      Public
      dfnWorks is a parallelized computational suite to generate three-dimensional discrete fracture networks (DFN) and simulate flow and transport. If you download the software please fill out our interest form to stay up to date on releases https://goo.gl/forms/VE39oKsyp4LVC6Gj2 and join our google group https://groups.google.com/d/forum/dfnworks-users
      transportsimulation-enginefracturessubsurface-flow
      Python
      •
      Other
      •46•78•22•1•Updated Dec 17, 2024Dec 17, 2024

    • Seer

      Public
      An Insitu lightweight wrapper library
      C++
      •
      Other
      •1•0•0•0•Updated Dec 17, 2024Dec 17, 2024

    • PPT

      Public
      Performance Prediction Toolkit
      Python
      •13•51•1•0•Updated Dec 17, 2024Dec 17, 2024

    • Fierro

      Public
      Fierro is a C++ code designed to aid the research and development of numerical methods, testing of user-specified models, and creating multi-scale models related to quasi-static solid mechanics and compressible material dynamics using low- and high-order meshes.
      engineeringparallel-computingcomputational-mechanicsmaterial-sciencetopology-optimizationshock-capturingfinite-element-methodslagrangiancrystal-plasticitylagrangian-mechanics
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •16•37•15•7•Updated Dec 17, 2024Dec 17, 2024

    • qmd-progress

      Public
      PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.
      hpcparallelmpi
      Fortran
      •
      Other
      •13•20•18•3•Updated Dec 17, 2024Dec 17, 2024

    • latte_traveltime

      Public
      LATTE: Los Alamos TravelTime package based on Eikonal equation
      Fortran
      •
      Other
      •0•4•0•0•Updated Dec 16, 2024Dec 16, 2024

    • flit

      Public
      FLIT: A Generic Fortran Library based on Interfaces and Templates
      Fortran
      •
      BSD 3-Clause "New" or "Revised" License
      •1•3•0•0•Updated Dec 16, 2024Dec 16, 2024

    • BiGEST

      Public
      0•0•0•0•Updated Dec 16, 2024Dec 16, 2024

    • bml

      Public
      The Basic Matrix Library (bml)
      C
      •
      Other
      •19•39•0•11•Updated Dec 15, 2024Dec 15, 2024

    • Library-AI-Toolset

      Public
      Java
      •
      Other
      •0•0•0•0•Updated Dec 13, 2024Dec 13, 2024

    • jaybenne

      Public
      Monte Carlo thermal radiation transport code
      C++
      •
      Other
      •0•6•0•1•Updated Dec 12, 2024Dec 12, 2024

    • singularity-opac

      Public
      Performance portable routines for opacity, emissivity, and scattering
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •4•10•2•2•Updated Dec 12, 2024Dec 12, 2024

    • HARD

      Public
      Hydrodynamics And Radiative Diffusion Solver based on FleCSI framework
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •5•6•0•0•Updated Dec 12, 2024Dec 12, 2024

    • nubhlight

      Public
      General Relativistic Neutrino Radiation Magnetohydrodynamics for Neutron Star Merger Disks
      C
      •
      Other
      •6•31•5•4•Updated Dec 11, 2024Dec 11, 2024

    • scico

      Public
      Scientific Computational Imaging COde
      optimizationadmmproximal-algorithmsproximal-operatorsinverse-problemsconvex-optimizationcomputational-imagingfistatotal-variationjax
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •17•107•22•0•Updated Dec 11, 2024Dec 11, 2024

    • chemostat_regression

      Public
      Automatically detect chemostat optical density dilution cycles and calculate growth rate regression slopes.
      R
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Dec 10, 2024Dec 10, 2024

    • phoebus

      Public
      Phifty One Ergs Blows Up A Star
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •2•46•37•14•Updated Dec 10, 2024Dec 10, 2024

    • CONCAVE

      Public
      Convex Optimization for Numerical Computations Achieving Verifiable Estimates
      Julia
      •
      BSD 3-Clause "New" or "Revised" License
      •0•2•0•0•Updated Dec 10, 2024Dec 10, 2024

    • LaGriT

      Public
      Los Alamos Grid Toolbox (LaGriT) is a library of user callable tools that provide mesh generation, mesh optimization and dynamic mesh maintenance in two and three dimensions.
      meshinghydrologygeologydelaunay-triangulationgrid
      Fortran
      •
      Other
      •49•122•120•0•Updated Dec 9, 2024Dec 9, 2024