diff --git a/.gitignore b/.gitignore index 027ca6cb5225d2266eb675bd194e20da06af5839..1158f490a35a35d8e78243806b5803976b7143e9 100644 --- a/.gitignore +++ b/.gitignore @@ -20,10 +20,13 @@ models/matris/**/*.o *.o *.pdf +# Python cache __pycache__/ -*.py[cod] -*$py.class +*.pyc +*.pyo +*.pyd # Evaluation outputs eval_results/ -**/eval_results/ \ No newline at end of file +**/eval_results/ +checkpoints_matris/ \ No newline at end of file diff --git a/README.md b/README.md index 7fbf669b016c786caee98be79738bc5700937216..fcee1e2ad4af7d1b03936e0608d0f545833f0bca 100644 --- a/README.md +++ b/README.md @@ -14,7 +14,7 @@ size_categories: ## Repository Structure -Datasets are stored in the `datasets/` directory and are provided in both `.h5` and `.xyz` formats. The directory also includes the 1000 larger systems dataset. For `.h5` datasets (used with EquiformerV2), the training and validation split is handled automatically during loading. The reaaining models used `.xyz` format. +Datasets are stored in the `datasets/` directory and are provided in both `.h5` and `.xyz` formats. The directory also includes the 1000 larger systems dataset. For `.h5` datasets (used with EquiformerV2), the training and validation split is handled automatically during loading. The remaining models use the `.xyz` format. All model implementations, training code, evaluation code, and checkpoints are located in the `models/` directory. 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b/models/equiformerv2/eval_equiformer.py @@ -39,19 +39,13 @@ p.add_argument("--local-rank", dest="local_rank_dash", type=int, default=None) # ------------------------- NEW: training/config args ------------------------- p.add_argument( - "--data_root", + "--data_path", type=str, default="YOUR PATH", - help="Change: Root directory where the HDF5 datasets live.", + help="test set root", ) -p.add_argument( - "--select_test_dataset", - choices=["with_rep", "without_rep"], - default="without_rep", - help="Choose test dataset, with or without artificial repetitions", -) p.add_argument( "--model", choices=["small", "orig"], @@ -60,9 +54,6 @@ p.add_argument( ) -p.add_argument("--load_OC20_pt", action="store_true", - help="Load fixed pretrained weights (uses a hardcoded path).") - p.add_argument("--seed", type=int, @@ -71,7 +62,6 @@ p.add_argument("--seed", ) - p.add_argument("--ckpt", type=str, required=True, help="Path to checkpoint pth") @@ -131,7 +121,7 @@ if is_main: print("\nCONFIG:") print("-----------------------------------------------------------------------------------------------") print( - f"[cfg] ckpt={args.ckpt}, data={args.select_test_dataset}, model={args.model}, seed={args.seed}, use_PT={args.load_OC20_pt}" + f"[cfg] ckpt={args.ckpt}, model={args.model}, seed={args.seed}," ) print("-----------------------------------------------------------------------------------------------\n") print(f"[init] torch={torch.__version__} world_size={WORLD_SIZE} local_rank={LOCAL_RANK} device={device}\n") @@ -147,11 +137,11 @@ if torch.cuda.is_available(): # ------------------------------- Data --------------------------------- -data_root = Path(args.data_root) -DATA_PATH_TEST = data_root / f"cataliust_ti2c-mxene_test_{args.select_test_dataset}.h5" +data_path = Path(args.data_path) + -test_dataset = DFTDatasetH5(data_root) +test_dataset = DFTDatasetH5(data_path) # NOTE Sanity check for running validation #test_dataset = DFTDatasetH5(data_root, split="val") @@ -163,16 +153,14 @@ _model_map = { } model_config_to_use = _model_map[args.model] -# This is what the pretrained model requried -if args.load_OC20_pt: - model_config_to_use["max_num_elements"] = 90 +model_config_to_use = {**model_config_to_use, "avg_num_nodes": 86.7569, "avg_degree": 18.6488219106676} # Statistics based on the dataset -if args.select_test_dataset == "with_rep": - model_config_to_use = {**model_config_to_use, "avg_num_nodes": 520.46036, "avg_degree": 18.6495819106676} -elif args.select_test_dataset == "without_rep": - model_config_to_use = {**model_config_to_use, "avg_num_nodes": 86.7569, "avg_degree": 18.6488219106676} +# if args.select_test_dataset == "with_rep": +# model_config_to_use = {**model_config_to_use, "avg_num_nodes": 520.46036, "avg_degree": 18.6495819106676} +# elif args.select_test_dataset == "without_rep": +# model_config_to_use = {**model_config_to_use, "avg_num_nodes": 86.7569, "avg_degree": 18.6488219106676} diff --git a/models/equiformerv2/model_configs.py b/models/equiformerv2/model_configs.py new file mode 100644 index 0000000000000000000000000000000000000000..9199af434e369bff5165b51ffccb4cc13dd7e82e --- /dev/null +++ b/models/equiformerv2/model_configs.py @@ -0,0 +1,74 @@ +model_config_orig = { + "use_pbc": True, + "regress_forces": True, + "otf_graph": True, + "max_neighbors": 20, + "max_radius": 8.0, # 12.0, #NOTE changed from 12 to 8 + "max_num_elements": 23, + "num_layers": 8, + "sphere_channels": 128, + "attn_hidden_channels": 64, + "num_heads": 8, + "attn_alpha_channels": 64, + "attn_value_channels": 16, + "ffn_hidden_channels": 128, + "norm_type": "layer_norm_sh", + "lmax_list": [4], + "mmax_list": [2], + "grid_resolution": 18, + "num_sphere_samples": 128, + "edge_channels": 128, + "use_atom_edge_embedding": True, + "share_atom_edge_embedding": False, + "distance_function": "gaussian", + "num_distance_basis": 512, + "attn_activation": "silu", + "use_s2_act_attn": False, + "use_attn_renorm": True, + "ffn_activation": "silu", + "use_gate_act": False, + "use_grid_mlp": True, + "use_sep_s2_act": True, + "alpha_drop": 0.1, + "drop_path_rate": 0.1, + "proj_drop": 0.0, + "weight_init": "uniform", +} + + +model_config_small = { # ca 4.8M params + "use_pbc": True, + "regress_forces": True, + "otf_graph": True, + "max_neighbors": 20, + "max_radius": 8.0, + "max_num_elements": 23, + "num_layers": 5, #8, + "sphere_channels": 64, #128, + "attn_hidden_channels": 32, #64, + "num_heads": 4, # 8 + "attn_alpha_channels": 32, #64, + "attn_value_channels": 16, + "ffn_hidden_channels": 64, #128, + "norm_type": "layer_norm_sh", + "lmax_list": [4], + "mmax_list": [2], + "grid_resolution": 18, + "num_sphere_samples": 128, + "edge_channels": 64, #128, + "use_atom_edge_embedding": True, + "share_atom_edge_embedding": False, + "distance_function": "gaussian", + "num_distance_basis": 512, + "attn_activation": "silu", + "use_s2_act_attn": False, + "use_attn_renorm": True, + "ffn_activation": "silu", + "use_gate_act": False, + "use_grid_mlp": True, + "use_sep_s2_act": True, + "alpha_drop": 0.1, + "drop_path_rate": 0.1, + "proj_drop": 0.0, + "weight_init": "uniform", +} diff --git a/models/equiformerv2/scripts/eval_equiformer.sh b/models/equiformerv2/scripts/eval_equiformer.sh new file mode 100755 index 0000000000000000000000000000000000000000..3eff5ea00113858a35ff8841d1bdb8b6e2ecbb68 --- /dev/null +++ b/models/equiformerv2/scripts/eval_equiformer.sh @@ -0,0 +1,96 @@ +#!/usr/bin/env bash +set -euo pipefail + +# ========================= +# Resolve paths +# ========================= +SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)" +EQUIFORMER_DIR="$(cd "$SCRIPT_DIR/.." && pwd)" +REPO_ROOT="$(cd "$SCRIPT_DIR/../../.." && pwd)" + +TEST_SCRIPT="$EQUIFORMER_DIR/eval_equiformer.py" + +export PYTHONPATH="$REPO_ROOT:${PYTHONPATH:-}" + +# ========================= +# User settings +# ========================= +DATA_PATH="$REPO_ROOT/datasets/h5/test.h5" +CKPT_PATH="$EQUIFORMER_DIR/runs/equiformer_small_seed42.pth" + + +MODEL="small" # choices: orig, small +SEED="42" + + +# ========================= +# Sanity checks +# ========================= +if [ ! -f "$TEST_SCRIPT" ]; then + echo "ERROR: testing script not found:" + echo "$TEST_SCRIPT" + exit 1 +fi + +if [ ! -f "$DATA_PATH" ]; then + echo "ERROR: test dataset not found:" + echo "$DATA_PATH" + exit 1 +fi + +if [ ! -f "$CKPT_PATH" ]; then + echo "ERROR: checkpoint not found:" + echo "$CKPT_PATH" + exit 1 +fi + +# ========================= +# Detect number of visible GPUs +# ========================= +if command -v nvidia-smi &> /dev/null; then + NGPUS=$(nvidia-smi -L | wc -l) +else + echo "ERROR: nvidia-smi not found" + exit 1 +fi + +if [ "$NGPUS" -eq 0 ]; then + echo "ERROR: No GPUs visible" + exit 1 +fi + +echo "Found $NGPUS GPU(s)" +echo "CUDA_VISIBLE_DEVICES=${CUDA_VISIBLE_DEVICES:-}" + +echo "SCRIPT_DIR=$SCRIPT_DIR" +echo "EQUIFORMER_DIR=$EQUIFORMER_DIR" +echo "REPO_ROOT=$REPO_ROOT" + +echo "" +echo "Run configuration:" +echo " TEST_SCRIPT=$TEST_SCRIPT" +echo " DATA PATH=$DATA_PATH" +echo " CKPT_PATH=$CKPT_PATH" +echo " MODEL=$MODEL" +echo " SEED=$SEED" +echo "" + +# ========================= +# Optional args +# ========================= +EXTRA_ARGS=() + + + +# ========================= +# Launch with torchrun +# ========================= +torchrun \ + --standalone \ + --nproc_per_node="$NGPUS" \ + "$TEST_SCRIPT" \ + --data_path "$DATA_PATH" \ + --ckpt "$CKPT_PATH" \ + --model "$MODEL" \ + --seed "$SEED" \ + "${EXTRA_ARGS[@]}" \ No newline at end of file diff --git a/models/equiformerv2/scripts/run_equiformer.sh b/models/equiformerv2/scripts/run_equiformer.sh new file mode 100755 index 0000000000000000000000000000000000000000..839b424a34a2db9b2b0aeae10f95928694213e72 --- /dev/null +++ b/models/equiformerv2/scripts/run_equiformer.sh @@ -0,0 +1,73 @@ +#!/usr/bin/env bash +set -euo pipefail + +# ========================= +# Resolve paths +# ========================= +SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)" +EQUIFORMER_DIR="$(cd "$SCRIPT_DIR/.." && pwd)" +REPO_ROOT="$(cd "$SCRIPT_DIR/../../.." && pwd)" + +TRAIN_SCRIPT="$EQUIFORMER_DIR/training_equiformer.py" + +export PYTHONPATH="$REPO_ROOT:${PYTHONPATH:-}" + +# ========================= +# User settings +# ========================= +NAME="equiformer" + +MODEL_CONFIG="small" # choices: orig, small +SEED="42" +DATASET="$REPO_ROOT/datasets/h5/train_plus_val.h5" + + +# ========================= +# Detect number of visible GPUs +# ========================= +if command -v nvidia-smi &> /dev/null; then + NGPUS=$(nvidia-smi -L | wc -l) +else + echo "ERROR: nvidia-smi not found" + exit 1 +fi + +if [ "$NGPUS" -eq 0 ]; then + echo "ERROR: No GPUs visible" + exit 1 +fi + +echo "Found $NGPUS GPU(s)" +echo "CUDA_VISIBLE_DEVICES=${CUDA_VISIBLE_DEVICES:-}" + +echo "SCRIPT_DIR=$SCRIPT_DIR" +echo "EQUIFORMER_DIR=$EQUIFORMER_DIR" +echo "REPO_ROOT=$REPO_ROOT" + +echo "" +echo "Run configuration:" +echo " NAME=$NAME" +echo " MODEL_CONFIG=$MODEL_CONFIG" +echo " DATASET=$DATASET" +echo " SEED=$SEED" +echo "" + +# ========================= +# Optional args +# ========================= +EXTRA_ARGS=() + + + +# ========================= +# Launch with torchrun +# ========================= +torchrun \ + --standalone \ + --nproc_per_node="$NGPUS" \ + "$TRAIN_SCRIPT" \ + --name "$NAME" \ + --model_config "$MODEL_CONFIG" \ + --dataset "$DATASET" \ + --seed "$SEED" \ + "${EXTRA_ARGS[@]}" \ No newline at end of file diff --git a/models/equiformerv2/scripts/run_equiformer_ddp.sh b/models/equiformerv2/scripts/run_equiformer_ddp.sh deleted file mode 100644 index d9fd762d310805b16a19a08b17ccf35da8c62e62..0000000000000000000000000000000000000000 --- a/models/equiformerv2/scripts/run_equiformer_ddp.sh +++ /dev/null @@ -1,28 +0,0 @@ -#!/usr/bin/env bash -set -euo pipefail - -# ---------------------------- -# Detect number of visible GPUs -# ---------------------------- -if command -v nvidia-smi &> /dev/null; then - NGPUS=$(nvidia-smi -L | wc -l) -else - echo "ERROR: nvidia-smi not found" - exit 1 -fi - -if [ "$NGPUS" -eq 0 ]; then - echo "ERROR: No GPUs visible" - exit 1 -fi - -echo "Found $NGPUS GPU(s)" -echo "CUDA_VISIBLE_DEVICES=${CUDA_VISIBLE_DEVICES:-}" - -# ---------------------------- -# Launch with torchrun -# ---------------------------- -torchrun \ - --standalone \ - --nproc_per_node="$NGPUS" \ - training_equiformer.py diff --git a/models/equiformerv2/scripts/run_test_equiformer_ddp.sh b/models/equiformerv2/scripts/run_test_equiformer_ddp.sh deleted file mode 100644 index a76d1eec7bf5165e3ae76a11930cd7cb3fea4614..0000000000000000000000000000000000000000 --- a/models/equiformerv2/scripts/run_test_equiformer_ddp.sh +++ /dev/null @@ -1,53 +0,0 @@ -#!/usr/bin/env bash -set -euo pipefail - -# ---------------------------- -# User-configurable parameters -# ---------------------------- -DATA_ROOT="" -CKPT_PATH="" - -SELECT_TEST_DATASET="without_rep" # with_rep | without_rep -MODEL="orig" # orig | small -SEED=1996 -LOAD_OC20_PT=false # true | false - -# ---------------------------- -# Detect number of visible GPUs -# ---------------------------- -if command -v nvidia-smi &> /dev/null; then - NGPUS=$(nvidia-smi -L | wc -l) -else - echo "ERROR: nvidia-smi not found" - exit 1 -fi - -if [ "$NGPUS" -eq 0 ]; then - echo "ERROR: No GPUs visible" - exit 1 -fi - -echo "Found $NGPUS GPU(s)" -echo "CUDA_VISIBLE_DEVICES=${CUDA_VISIBLE_DEVICES:-}" - -# ---------------------------- -# Build optional flags -# ---------------------------- -EXTRA_FLAGS=() -if [ "$LOAD_OC20_PT" = true ]; then - EXTRA_FLAGS+=(--load_OC20_pt) -fi - -# ---------------------------- -# Launch testing with torchrun -# ---------------------------- -torchrun \ - --standalone \ - --nproc_per_node="$NGPUS" \ - testing_equiformer.py \ - --data_root "$DATA_ROOT" \ - --ckpt "$CKPT_PATH" \ - --select_test_dataset "$SELECT_TEST_DATASET" \ - --model "$MODEL" \ - --seed "$SEED" \ - "${EXTRA_FLAGS[@]}" diff --git a/models/equiformerv2/training_equiformer.py b/models/equiformerv2/training_equiformer.py index 254ff900f5f0634a6ad014ec8339998cf6e02f8a..bd45ada4c59b97fdd0fc954354343060b04ce140 100644 --- a/models/equiformerv2/training_equiformer.py +++ b/models/equiformerv2/training_equiformer.py @@ -22,15 +22,6 @@ from model_configs import * from types import SimpleNamespace import wandb -''' - Notes that I want to fix - - fix save pathways later (don't know where things gets saved at the momemnt) - - Clean up imports - - Testing right now WILL NOT work, fix that -''' def main(): @@ -58,20 +49,16 @@ def main(): default=42, help="Random seed." ) - parser.add_argument( - "--dataset", - type=str, - choices=["with_rep", "without_rep"], - default="without_rep", - help="Choose dataset variant (with/without repetitions)." - ) parser.add_argument( - "--do_test", - action="store_true", - help="Run final evaluation on the test set after training." + "--dataset", + type=str, + required=True, + help="Path to the training/validation .h5 dataset.", ) + + #------------------------------------- args, _ = parser.parse_known_args() @@ -97,14 +84,8 @@ def main(): # NOTE idk why SEED = args.seed - if args.dataset == "without_rep": - DATA_PATH = "datasets/trainingset_251216.h5" # NOTE Same path for now - TEST_DATA_PATH = "datasets/testdata_260108.h5" # NOTE Same path for now - - else: - DATA_PATH = "datasets/trainingset_251216_artificial-repeat.h5" # NOTE Same path for now - TEST_DATA_PATH = "datasets/trainingset_251216_artificial-repeat.h5" # NOTE Same path for now - + DATA_PATH = args.dataset + #TEST_DATA_PATH = args.test_data_path if args.model_config == "orig": model_config = model_config_orig @@ -124,17 +105,17 @@ def main(): train_dataset = DFTDatasetH5(DATA_PATH, split="train")#, verify_splits=True) val_dataset = DFTDatasetH5(DATA_PATH, split="val")#, verify_splits=True) - test_dataset = DFTDatasetH5(TEST_DATA_PATH) + #test_dataset = DFTDatasetH5(TEST_DATA_PATH) # create DistributedSampler for each dataset: train_sampler = DistributedSampler(train_dataset, shuffle=True) val_sampler = DistributedSampler(val_dataset) - test_sampler = DistributedSampler(test_dataset) + #test_sampler = DistributedSampler(test_dataset) # adjust the DataLoaders: train_loader = DataLoader(train_dataset, batch_size, sampler=train_sampler, shuffle=False, collate_fn=custom_collate_fn) val_loader = DataLoader(val_dataset, eval_batch_size, sampler=val_sampler, shuffle=False, collate_fn=custom_collate_fn) - test_loader = DataLoader(test_dataset, eval_batch_size, sampler=test_sampler, shuffle=False, collate_fn=custom_collate_fn) + #test_loader = DataLoader(test_dataset, eval_batch_size, sampler=test_sampler, shuffle=False, collate_fn=custom_collate_fn) @@ -184,7 +165,7 @@ def main(): print(f'Seed: {args.seed}') print(f'Model config: {args.model_config}') print(f'Dataset: {args.dataset}\n') - print(f"Dataset size:\ntrain: {len(train_dataset)}, val: {len(val_dataset)}, test: {len(test_dataset)}") + print(f"Dataset size:\ntrain: {len(train_dataset)}, val: {len(val_dataset)}, test: {len([])}") count_parameters(model) print(f'Checkpoint path: {CHECKPOINT_PATH}') os.makedirs(CHECKPOINT_PATH, exist_ok=True) @@ -211,25 +192,25 @@ def main(): best_val_metric=best_val_metric, checkpoint_path=CHECKPOINT_PATH) - if args.do_test: + # if args.do_test: - # load the best model: - model, optimizer, epoch, best_val_metric = load_checkpoint(CHECKPOINT_PATH+"/best_model.pth", model, optimizer) - if dist.get_rank() == 0: - print(f"Model successfully loaded. Best val metric: {best_val_metric}") + # # load the best model: + # model, optimizer, epoch, best_val_metric = load_checkpoint(CHECKPOINT_PATH+"/best_model.pth", model, optimizer) + # if dist.get_rank() == 0: + # print(f"Model successfully loaded. Best val metric: {best_val_metric}") - # sanity check: test on the validation set again - if dist.get_rank() == 0: - print(f"\nSanity check: testing on the validation set") - _val_ls, _val_ls_forces, _val_ls_energy = test(model, val_loader, criterion, device) + # # sanity check: test on the validation set again + # if dist.get_rank() == 0: + # print(f"\nSanity check: testing on the validation set") + # _val_ls, _val_ls_forces, _val_ls_energy = test(model, val_loader, criterion, device) - # test the model: - test_ls, test_ls_forces, test_ls_energy = test(model, test_loader, criterion, device) + # # test the model: + # test_ls, test_ls_forces, test_ls_energy = test(model, test_loader, criterion, device) - if dist.get_rank() == 0: - wandb.finish() + # if dist.get_rank() == 0: + # wandb.finish() - dist.destroy_process_group() + # dist.destroy_process_group() def train_and_validate(model, train_loader, val_loader, criterion, optimizer, device, diff --git 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