File size: 2,443 Bytes
0301639 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 | #!/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[@]}" |