@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 pointdist/index.d.ts: TypeScript type declarationsdist/gfnff.wasm: WebAssembly binarydist/gfnff.js: Emscripten-generated WASM loader
Commands
pnpm install
bash build.sh
pnpm test
pnpm run buildGeneric 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.
