models/matris/scripts/eval_matris.sh

#!/bin/bash

set -e

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

# =========================
# Config
# =========================
TEST_PATH="$REPO_ROOT/datasets/xyz/test.xyz"

CHECKPOINT="$MATRIS_DIR/runs/matris_cons_seed2000_epoch43.pt" # Add checkpoint here

EVAL_SCRIPT="$MATRIS_DIR/eval_matris.py"

RANDOM_INIT=false   # true = evaluate random init model, false = load checkpoint

BATCH_SIZE=1
DEVICE="cuda"

IS_CONSERVATIVE=true # true = use conservative forces, false = use standard forces
USE_REFERENCE_ENERGY=true

MODEL_NAME="none"  # ["none", "matris_10m_oam", "matris_10m_mp"]

# =========================
# Flags
# =========================
CONSERVATIVE_FLAG="--is_conservative"
if [ "$IS_CONSERVATIVE" = false ]; then
    CONSERVATIVE_FLAG="--no-is_conservative"
fi

REF_FLAG="--use_reference_energy"
if [ "$USE_REFERENCE_ENERGY" = false ]; then
    REF_FLAG="--no-use_reference_energy"
fi

RANDOM_INIT_ARGS=()
CHECKPOINT_ARGS=()


if [ "$RANDOM_INIT" = true ]; then
    RANDOM_INIT_FLAG="--random_init"
else
    CHECKPOINT_ARGS=(--checkpoint "$CHECKPOINT")
fi

# =========================
# Sanity checks
# =========================
if [ ! -f "$EVAL_SCRIPT" ]; then
    echo "ERROR: Eval script not found:"
    echo "$EVAL_SCRIPT"
    exit 1
fi

if [ ! -f "$TEST_PATH" ]; then
    echo "ERROR: Test dataset not found:"
    echo "$TEST_PATH"
    exit 1
fi

if [ "$RANDOM_INIT" = true ]; then
    RANDOM_INIT_ARGS=(--random_init)
else
    CHECKPOINT_ARGS=(--checkpoint "$CHECKPOINT")
fi

# =========================
# Run
# =========================
echo "======================================"
echo "Running MatRIS evaluation"
echo "Eval script: $EVAL_SCRIPT"
echo "Random init: $RANDOM_INIT"

if [ "$RANDOM_INIT" = true ]; then
    echo "Checkpoint: <not used>"
else
    echo "Checkpoint: $CHECKPOINT"
fi

echo "Test path:  $TEST_PATH"
echo "Model name: $MODEL_NAME"
echo "Conservative: $IS_CONSERVATIVE"
echo "Reference energy: $USE_REFERENCE_ENERGY"
echo "======================================"

python3 "$EVAL_SCRIPT" \
    --test_path "$TEST_PATH" \
    "${CHECKPOINT_ARGS[@]}" \
    --batch_size "$BATCH_SIZE" \
    --model_name "$MODEL_NAME" \
    --device "$DEVICE" \
    "$CONSERVATIVE_FLAG" \
    "$REF_FLAG" \
    "${RANDOM_INIT_ARGS[@]}"