models/mace/scripts/eval_matris.sh

#!/usr/bin/env bash
set -euo pipefail

# ----------------------------
# Resolve paths
# ----------------------------
SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
MACE_REPO_DIR="$(cd "$SCRIPT_DIR/.." && pwd)"
REPO_ROOT="$(cd "$SCRIPT_DIR/../../.." && pwd)"

# ----------------------------
# User settings
# ----------------------------
NAME="eval"

VALID_FILE="$REPO_ROOT/datasets/xyz/test.xyz"

OUT_DIR="$MACE_REPO_DIR/eval_results"
OUT_TXT_FILE="$OUT_DIR/test.txt"

MODEL_PATHS=(
  "$MACE_REPO_DIR/runs/mace_seed42.model"
)

BATCH_SIZE="5"
SEED="42"
DEVICE="cuda"

# ----------------------------
# Detect number of visible GPUs
# ----------------------------
if command -v nvidia-smi &> /dev/null; then
  NGPUS="$(nvidia-smi -L | wc -l | tr -d ' ')"
else
  NGPUS="1"
fi

NGPUS="${NGPUS:-1}"

# ----------------------------
# Sanity checks
# ----------------------------
if [ ! -d "$MACE_REPO_DIR/mace" ]; then
  echo "ERROR: MACE package directory not found:"
  echo "$MACE_REPO_DIR/mace"
  exit 1
fi

if [ ! -f "$VALID_FILE" ]; then
  echo "ERROR: Validation file not found:"
  echo "$VALID_FILE"
  exit 1
fi

for model_path in "${MODEL_PATHS[@]}"; do
  if [ ! -f "$model_path" ]; then
    echo "ERROR: Model checkpoint not found:"
    echo "$model_path"
    exit 1
  fi
done

mkdir -p "$OUT_DIR"

echo "Using NGPUS=${NGPUS}"
echo "MACE_REPO_DIR=${MACE_REPO_DIR}"
echo "REPO_ROOT=${REPO_ROOT}"
echo "Validation file=${VALID_FILE}"
echo "Output file=${OUT_TXT_FILE}"
echo "Evaluating models:"
for m in "${MODEL_PATHS[@]}"; do
  echo "  - $m"
done

# ----------------------------
# Go to MACE repo root and expose it to Python
# ----------------------------
cd "$MACE_REPO_DIR"
export PYTHONPATH="$MACE_REPO_DIR:${PYTHONPATH:-}"

unset SLURM_JOB_NODELIST \
      SLURM_NTASKS \
      SLURM_NTASKS_PER_NODE \
      SLURM_NNODES \
      SLURM_LOCALID \
      SLURM_PROCID \
      SLURM_NODEID \
      SLURM_JOB_ID

# ----------------------------
# Launch evaluation
# ----------------------------
torchrun --standalone --nproc_per_node="$NGPUS" -m mace.cli.our_files.eval_matris \
  --name "$NAME" \
  --seed "$SEED" \
  --valid_file "$VALID_FILE" \
  --batch_size "$BATCH_SIZE" \
  --valid_batch_size "$BATCH_SIZE" \
  --device "$DEVICE" \
  --energy_key "energy" \
  --forces_key "forces" \
  --out_txt "$OUT_TXT_FILE" \
  --model_paths "${MODEL_PATHS[@]}"