models/matris/scripts/run_matris.sh

#!/bin/bash

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



# =========================
# Default config
# =========================
TRAIN_PATH="$REPO_ROOT/datasets/xyz/train.xyz"
VAL_PATH="$REPO_ROOT/datasets/xyz/val.xyz"
SAVE_DIR="$MATRIS_DIR/checkpoints_matris"
TRAIN_SCRIPT="$MATRIS_DIR/run_matris.py"
FOUNDATION_MODELS_DIR="$MATRIS_DIR/foundation_models"

PROJECT_NAME="matris"
RUN_NAME="matris"

BATCH_SIZE=1          # per GPU
NUM_WORKERS=8
EPOCHS=100
LR=3e-4
MIN_LR=3e-6
WEIGHT_DECAY=1e-2

ENERGY_WEIGHT=5.0
FORCE_WEIGHT=5.0

SEED=42


IS_CONSERVATIVE=true
USE_REFERENCE_ENERGY=true
MODEL_NAME="matris_10m_oam" # ["none", "matris_10m_oam", "matris_10m_mp"]


# =========================
# Detect GPUs
# =========================
NUM_GPUS="${NUM_GPUS:-}"

if [ -z "$NUM_GPUS" ]; then
    NUM_GPUS=$(python3 - <<'PY'
import torch
print(torch.cuda.device_count())
PY
)
fi

if [ "$NUM_GPUS" -lt 1 ]; then
    echo "ERROR: No GPUs detected."
    exit 1
fi

echo "Detected GPUs: $NUM_GPUS"
echo "Effective batch size: $((BATCH_SIZE * NUM_GPUS))"


# =========================
# Boolean 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

MODEL_FLAG=()
if [ -n "$MODEL_NAME" ]; then
    MODEL_FLAG=(--model_name "$MODEL_NAME")
fi

# =========================
# Run DDP
# =========================
export WANDB__SERVICE_WAIT=300
export FOUNDATION_MODELS_DIR="$FOUNDATION_MODELS_DIR"

torchrun \
    --standalone \
    --nproc_per_node="$NUM_GPUS" \
    "$TRAIN_SCRIPT" \
    --train_path "$TRAIN_PATH" \
    --val_path "$VAL_PATH" \
    --project_name "$PROJECT_NAME" \
    --run_name "$RUN_NAME" \
    --batch_size "$BATCH_SIZE" \
    --num_workers "$NUM_WORKERS" \
    --epochs "$EPOCHS" \
    --lr "$LR" \
    --min_lr "$MIN_LR" \
    --weight_decay "$WEIGHT_DECAY" \
    --energy_weight "$ENERGY_WEIGHT" \
    --force_weight "$FORCE_WEIGHT" \
    --seed "$SEED" \
    --save_dir "$SAVE_DIR" \
    "$CONSERVATIVE_FLAG" \
    "$REF_FLAG" \
    "${MODEL_FLAG[@]}"