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@shangchien/gfnff

v1.0.5

Published

GFN-FF force field compiled to WebAssembly — singlepoint energy/gradient evaluation, runtime helpers, and GFN-FF-specific optimization objectives.

Readme

GFN-FF WASM

GFN-FF WASM is a WebAssembly port of the Fortran GFN-FF force field, targeting both browser and Node.js environments. It provides singlepoint energy/gradient evaluation, runtime helpers, and GFN-FF-specific optimization objectives.

Package Contents

  • dist/index.js / dist/index.cjs: Bundled JavaScript entry point
  • dist/index.d.ts: TypeScript type declarations
  • dist/gfnff.wasm: WebAssembly binary
  • dist/gfnff.js: Emscripten-generated WASM loader

Commands

pnpm install
bash build.sh
pnpm test
pnpm run build

Generic optimization algorithms now live in the separate @shangchien/geo-optimizer package.

Documentation

  • User manual: manual.md
  • Build and implementation details: BUILD_NOTES.md

License

This package is distributed under the GNU Lesser General Public License v3.0 or later.

See LICENSE and LICENSE.GPL for the full license texts included with the npm package.