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    53 repositories

    • trexio

      Public
      TREX I/O library
      libraryquantum-chemistrywave-function
      C
      •
      BSD 3-Clause "New" or "Revised" License
      •14•46•0•1•Updated Oct 17, 2024Oct 17, 2024

    • qmcchem2

      Public
      QMC=Chem version 2
      quantum-mechanicscomputational-chemistryquantum-monte-carlo
      Fortran
      •
      GNU General Public License v3.0
      •6•19•1•0•Updated Sep 4, 2024Sep 4, 2024

    • qmckl

      Public
      Quantum Monte Carlo Kernel Library
      libraryquantum-monte-carlo
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •14•34•0•1•Updated Jul 11, 2024Jul 11, 2024

    • qmckl_gpu

      Public
      Test repository for a dedicated QMCkl GPU library
      C
      •
      Other
      •4•3•0•2•Updated Jul 3, 2024Jul 3, 2024

    • trexio_tools

      Public
      Set of tools for trexio files
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •8•18•4•2•Updated Jun 11, 2024Jun 11, 2024

    • trex-containers

      Public
      Library of scripts to build containers for TREX software
      Shell
      •
      GNU General Public License v3.0
      •3•1•0•1•Updated Jun 3, 2024Jun 3, 2024

    • aiida-qp2

      Public
      AiiDA plugin for Quantum Package 2.0
      aiidaworkflowsdata-provenance
      Python
      •
      MIT License
      •3•12•1•0•Updated May 29, 2024May 29, 2024

    • champ-user-manual

      Public
      User manual of the CHAMP code
      SCSS
      •
      MIT License
      •1•1•0•3•Updated May 22, 2024May 22, 2024

    • qmckl_dgemm

      Public
      Fast tiled matrix multiplications
      C
      •
      BSD 3-Clause "New" or "Revised" License
      •1•2•0•0•Updated Apr 22, 2024Apr 22, 2024

    • qmc-lttc-2023

      Public
      LTTC Winter school 2023
      qmc
      Fortran
      •
      Other
      •2•1•0•0•Updated Feb 26, 2024Feb 26, 2024

    • qmckl_bench

      Public
      C
      •
      GNU General Public License v3.0
      •2•3•0•0•Updated Feb 21, 2024Feb 21, 2024

    • symposium-qmc-hpc

      Public
      0•0•0•0•Updated Oct 9, 2023Oct 9, 2023

    • trexio-tutorials

      Public
      TREXIO tutorials in notebook format
      Shell
      •
      MIT License
      •1•3•0•0•Updated May 6, 2023May 6, 2023

    • school-ncc-2023

      Public
      Shell
      •
      Mozilla Public License 2.0
      •1•2•2•0•Updated May 5, 2023May 5, 2023

    • qp-tutorial

      Public
      Tutorial for Quantum Package
      Shell
      •
      Mozilla Public License 2.0
      •1•1•0•0•Updated Apr 19, 2023Apr 19, 2023

    • BFD-ECP

      Public
      BFD pseudopotentials and basis sets
      TeX
      •
      BSD 3-Clause "New" or "Revised" License
      •1•3•0•0•Updated Mar 10, 2023Mar 10, 2023

    • qp2

      Public
      Quantum Package : a programming environment for wave function methods
      Fortran
      •
      GNU Affero General Public License v3.0
      •31•0•0•0•Updated Feb 27, 2023Feb 27, 2023

    • GPUDocumentation

      Public
      Simple to share our documentatio for GPU
      Fortran
      •0•0•0•0•Updated Jan 27, 2023Jan 27, 2023

    • SMWB-report

      Public
      Sherman-Morrison-Woodbury report
      TeX
      •
      BSD 3-Clause "New" or "Revised" License
      •0•1•0•0•Updated Dec 15, 2022Dec 15, 2022

    • school-slovakia-2022

      Public template
      Material for the TREX school
      qmc
      Shell
      •
      Mozilla Public License 2.0
      •2•2•0•0•Updated Nov 30, 2022Nov 30, 2022

    • trex_D1.3

      Public
      Deliverable D1.3
      TeX
      •
      Creative Commons Zero v1.0 Universal
      •0•0•0•0•Updated Nov 24, 2022Nov 24, 2022

    • Calmip_VFC_mixed_prec_expl

      Public
      CalMiP Tutorial: Mixed-precision exploration on Cornell-Holland Ab-initio Materials Package
      TeX
      •0•0•0•0•Updated Nov 24, 2022Nov 24, 2022

    • CalmipTraining

      Public
      HTML
      •0•0•0•0•Updated Nov 23, 2022Nov 23, 2022

    • Sherman-Morrison

      Public
      Sherman-Morrison-based matrix-inversion algorithms based on the work of P. Maponi, doi:10.1016/j.laa.2006.07.007
      C
      •
      BSD 3-Clause "New" or "Revised" License
      •5•2•0•0•Updated Nov 8, 2022Nov 8, 2022

    • mp2

      Public
      Prototype MP2 code
      C
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Oct 7, 2022Oct 7, 2022

    • NvHPCSDK_OpenMPOL_docs_exmpls

      Public
      Collection of tutorials and examples on OpenMP offloading of data and computations on Nvidia GPUs using the Nvidia HPC SDK
      C
      •
      GNU General Public License v3.0
      •0•3•0•0•Updated Oct 4, 2022Oct 4, 2022

    • BatchExchange

      Public
      C++
      •
      MIT License
      •0•0•0•0•Updated Sep 14, 2022Sep 14, 2022

    • BatchSystem

      Public
      C++
      •
      MIT License
      •0•0•1•0•Updated Sep 14, 2022Sep 14, 2022

    • dftlibs-qmckl-demo

      Public
      Jupyter notebooks demonstrating the use of open-source libraries for DFT calculations.
      MIT License
      •1•0•0•0•Updated Aug 31, 2022Aug 31, 2022

    • spack

      Public
      A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
      Python
      •
      Other
      •2.3k•0•0•0•Updated Jul 28, 2022Jul 28, 2022