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    14 repositories

    • gosh-adaptor

      Public
      Adaptors for computational chemistry software packages
      Roff
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Mar 18, 2024Mar 18, 2024

    • gosh

      Public
      Rusty framework for multiscale/multilevel modeling
      computational-chemistry
      Rust
      •
      GNU General Public License v3.0
      •1•3•0•0•Updated Mar 17, 2024Mar 17, 2024

    • gosh-runner

      Public
      Run remote programs in parallel for computational chemistry.
      computational-chemistry
      Rust
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Jan 18, 2024Jan 18, 2024

    • gosh-model

      Public
      Chemical models for gosh
      Rust
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated May 10, 2023May 10, 2023

    • gosh-repl

      Public
      A REPL framework for gosh project
      Rust
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated May 4, 2023May 4, 2023

    • gosh-remote

      Public
      Distributed parallel computing across multiple nodes
      Rust
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Feb 14, 2023Feb 14, 2023

    • gosh-database

      Public
      Database for gosh
      Rust
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Feb 7, 2023Feb 7, 2023

    • gosh-core

      Public
      A meta package for managing shared dependencies
      Rust
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Feb 7, 2023Feb 7, 2023

    • gosh-optim

      Public
      Geometry Optimization of Molecule
      Rust
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Jan 7, 2023Jan 7, 2023

    • dimer

      Public
      DIMER algorithm for reaction path optimization
      Rust
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Apr 11, 2022Apr 11, 2022

    • gosh-ipi

      Public
      Rust
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Mar 10, 2022Mar 10, 2022

    • neb

      Public
      Nudged-Elastic Band (NEB) implemented in Rust
      Rust
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated May 8, 2019May 8, 2019

    • fire

      Public
      FIRE: fast inertial relaxation engine algorithm
      Rust
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Mar 20, 2019Mar 20, 2019

    • bbmrun

      Public
      Universal black box model runner
      0•0•0•0•Updated Jan 7, 2019Jan 7, 2019