md-tools

tools for MISA-MD and Crystal MD

Build

Make sure go (version 1.14 or greater) and rust (version 1.54.0 or greater) are installed before building.

Quick build

cargo build

Cross compiling

mv .cargo/config.example.toml .cargo/config.toml 
# windows x86_64 with mingw32-gcc compiler
CC=x86_64-w64-mingw32-gcc CGO_ENABLED=1 GOARCH=amd64 GOOS=windows cargo build --target=x86_64-pc-windows-gnu --release

mv .cargo/config.example.toml .cargo/config.toml 
# linux x86_64 with x86_64-linux-musl-gcc as compiler
CC=x86_64-linux-musl-gcc CGO_ENABLED=1 GOARCH=amd64 GOOS=linux cargo build --target=x86_64-unknown-linux-musl -C target-feature=+crt-static --release

Usage

Format Conversion

Following example will convert binary Crystal MD or MISA-MD output to xyz and text format.

md-tools conv -f xyz -r 64 -i crystal_md.origin.out -o origin.xyz

• -f(or --format) option specific output format;
• -r(or --ranks) option specific the MPI ranks in simulation;
• -i(or --input) option specific path of input file;
• -o(or --output) option specific path of output file;

Build in docker

docker build --rm=true -t genshen/md-tools .
docker run --rm genshen/md-tools --help

Crossing build

for windows building: https://blog.nanpuyue.com/2019/052.html