From 1bee0d71cc96e15293c49382c6ad80840ca5dc57 Mon Sep 17 00:00:00 2001
From: Misko <misko@meta.com>
Date: Wed, 21 Aug 2024 17:07:47 -0700
Subject: [PATCH] Add check to max num atoms (#817)

* add assert for max_num_atoms

* add test to make sure we are properly checking for max_num_elements

* fix post merge
---
 .../models/equiformer_v2/equiformer_v2.py     |  3 +++
 src/fairchem/core/models/escn/escn.py         |  3 +++
 tests/core/e2e/test_s2ef.py                   | 20 +++++++++++++++++++
 3 files changed, 26 insertions(+)

diff --git a/src/fairchem/core/models/equiformer_v2/equiformer_v2.py b/src/fairchem/core/models/equiformer_v2/equiformer_v2.py
index 978d4c226..61b62be16 100644
--- a/src/fairchem/core/models/equiformer_v2/equiformer_v2.py
+++ b/src/fairchem/core/models/equiformer_v2/equiformer_v2.py
@@ -397,6 +397,9 @@ def forward(self, data: Batch) -> dict[str, torch.Tensor]:
         self.dtype = data.pos.dtype
         self.device = data.pos.device
         atomic_numbers = data.atomic_numbers.long()
+        assert (
+            atomic_numbers.max().item() < self.max_num_elements
+        ), "Atomic number exceeds that given in model config"
         graph = self.generate_graph(
             data,
             enforce_max_neighbors_strictly=self.enforce_max_neighbors_strictly,
diff --git a/src/fairchem/core/models/escn/escn.py b/src/fairchem/core/models/escn/escn.py
index 54b1992f4..6eb95947a 100644
--- a/src/fairchem/core/models/escn/escn.py
+++ b/src/fairchem/core/models/escn/escn.py
@@ -235,6 +235,9 @@ def forward(self, data):
 
         start_time = time.time()
         atomic_numbers = data.atomic_numbers.long()
+        assert (
+            atomic_numbers.max().item() < self.max_num_elements
+        ), "Atomic number exceeds that given in model config"
         num_atoms = len(atomic_numbers)
         graph = self.generate_graph(data)
 
diff --git a/tests/core/e2e/test_s2ef.py b/tests/core/e2e/test_s2ef.py
index 6b83749c0..2f7dfa373 100644
--- a/tests/core/e2e/test_s2ef.py
+++ b/tests/core/e2e/test_s2ef.py
@@ -170,6 +170,26 @@ def test_use_pbc_single(self, configs, tutorial_val_src, torch_deterministic):
                 input_yaml=configs["equiformer_v2"],
             )
 
+    def test_max_num_atoms(self, configs, tutorial_val_src, torch_deterministic):
+        with tempfile.TemporaryDirectory() as tempdirname:
+            tempdir = Path(tempdirname)
+            extra_args = {"seed": 0}
+            with pytest.raises(AssertionError):
+                _ = _run_main(
+                    rundir=str(tempdir),
+                    update_dict_with={
+                        "optim": {"max_epochs": 1},
+                        "model": {"backbone": {"max_num_elements": 2}},
+                        "dataset": oc20_lmdb_train_and_val_from_paths(
+                            train_src=str(tutorial_val_src),
+                            val_src=str(tutorial_val_src),
+                            test_src=str(tutorial_val_src),
+                        ),
+                    },
+                    update_run_args_with=extra_args,
+                    input_yaml=configs["equiformer_v2_hydra"],
+                )
+
     @pytest.mark.parametrize(
         ("world_size", "ddp"),
         [