models/upet/scripts/eval_upet.sh

#!/bin/bash

set -e

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

# =========================
# Config
# =========================
XYZ_PATH="$REPO_ROOT/datasets/xyz/test.xyz"
FORCES_KEY="forces"

MODEL_TYPE="upet_noncons"  
# Options:
#   upet_cons
#   upet_noncons
#   pet_mad_s

PROGRESS=false # set to false for upet_noncons

WORK_DIR="$UPET_DIR/mtt_eval_noncon"

# =========================
# Model-specific config
# =========================
case "$MODEL_TYPE" in
    upet_cons)
        EVAL_SCRIPT="$UPET_DIR/eval_upet_pt.py"
        PT_PATH="$UPET_DIR/runs/seed42_upet_perstr_300ep_bs8_1e-4_lf5.pt"
        ;;

    upet_noncons)
        EVAL_SCRIPT="$UPET_DIR/eval_upet_noncon_mtt.py"
        PT_PATH="$UPET_DIR/runs/seed42_upet_noncon_300ep_bs8_1e-4_lf5.pt"
        ;;

    pet_mad_s)
        EVAL_SCRIPT="$UPET_DIR/eval_upet_pt.py"
        PT_PATH="$UPET_DIR/runs/seed42_pet-mad-s_perstr_100ep_bs8_1e-4_lf5.pt"
        ;;

    *)
        echo "ERROR: Unknown MODEL_TYPE: $MODEL_TYPE"
        echo "Valid options: upet_cons, upet_noncons, pet_mad_s"
        exit 1
        ;;
esac

# =========================
# Flags
# =========================
PROGRESS_ARGS=()
if [ "$PROGRESS" = true ]; then
    PROGRESS_ARGS=(--progress)
fi

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

if [ ! -f "$XYZ_PATH" ]; then
    echo "ERROR: XYZ test dataset not found:"
    echo "$XYZ_PATH"
    exit 1
fi

if [ ! -f "$PT_PATH" ]; then
    echo "ERROR: Checkpoint not found:"
    echo "$PT_PATH"
    exit 1
fi

WORK_DIR_ARGS=()
if [ "$MODEL_TYPE" = "upet_noncons" ]; then
    WORK_DIR_ARGS=(--work-dir "$WORK_DIR")
fi

# =========================
# Run
# =========================
echo "======================================"
echo "Running UPET evaluation"
echo "Model type:  $MODEL_TYPE"
echo "Eval script: $EVAL_SCRIPT"
echo "XYZ path:    $XYZ_PATH"
echo "PT path:     $PT_PATH"
echo "Forces key:  $FORCES_KEY"
echo "Progress:    $PROGRESS"
echo "======================================"

python3 "$EVAL_SCRIPT" \
    --xyz "$XYZ_PATH" \
    --pt-path "$PT_PATH" \
    --forces-key "$FORCES_KEY" \
    "${PROGRESS_ARGS[@]}" \
    "${WORK_DIR_ARGS[@]}"