#!/bin/bash
# 安装 OpenMM + pdbfixer（MD 环境）
set -e
MAMBA="$HOME/.local/bin/micromamba"
export MAMBA_ROOT_PREFIX="$HOME/.local/share/mamba"
if "$MAMBA" env list | grep -q '^ *md '; then
  echo "md 环境已存在"
else
  "$MAMBA" create -y -n md -c conda-forge python=3.11 openmm pdbfixer
fi
echo "── 平台检查 ──"
"$MAMBA" run -n md python - <<'PY'
import openmm
from openmm import Platform
print('openmm', openmm.__version__)
for i in range(Platform.getNumPlatforms()):
    p = Platform.getPlatform(i)
    print('  platform:', p.getName(), '| speed:', p.getSpeed())
PY
echo "DONE"