Drop test recipe (#1583)

* drop test recipe

* address greptile comments, minor edits, cleanup

* Update CHANGELOG.md

* formatting

* fix license header

* add docstrings to satisfy interrogate coverage check

Co-Authored-By: Claude Opus 4.7 (1M context) <noreply@anthropic.com>

---------

Co-authored-by: Claude Opus 4.7 (1M context) <noreply@anthropic.com>

Author: mnabian

CHANGELOG.md

@@ -14,6 +14,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
   including new variant that uses a dual tree traversal algorithm to reduce the
   complexity of the kernel evaluations from O(N^2) to O(N).
 - Adds GLOBE AirFRANS example case (`examples/cfd/external_aerodynamics/globe/airfrans`)
+- Adds drop-test dynamics recipe.
 - Adds concrete dropout uncertainty quantification for GeoTransolver. Learnable
   per-layer dropout rates enable MC-Dropout inference for uncertainty
   estimates. Disabled by default (`concrete_dropout: false`).

docs/img/drop_test/drop_test.png

@@ -0,0 +1,30 @@
+# SPDX-FileCopyrightText: Copyright (c) 2023 - 2026 NVIDIA CORPORATION & AFFILIATES.
+# SPDX-FileCopyrightText: All rights reserved.
+# SPDX-License-Identifier: Apache-2.0
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+_target_: datapipe.DropTestGraphDataset
+_convert_: all
+data_dir: ${training.raw_data_dir}
+global_features_filepath: ${training.global_features_filepath}
+num_samples: ${training.num_training_samples}
+num_steps: ${training.num_time_steps}
+sample_type: all_time_steps
+
+static_features: []  # solids have no thickness; override per experiment
+dynamic_features: []
+dynamic_targets: []
+global_features: null
+stats_dir: stats
+log_transform_targets: false

examples/structural_mechanics/drop_test/README.md

@@ -0,0 +1,30 @@
+# SPDX-FileCopyrightText: Copyright (c) 2023 - 2026 NVIDIA CORPORATION & AFFILIATES.
+# SPDX-FileCopyrightText: All rights reserved.
+# SPDX-License-Identifier: Apache-2.0
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+_target_: datapipe.DropTestPointCloudDataset
+_convert_: all
+data_dir: ${training.raw_data_dir}
+global_features_filepath: ${training.global_features_filepath}
+num_samples: ${training.num_training_samples}
+num_steps: ${training.num_time_steps}
+sample_type: all_time_steps
+
+static_features: []
+dynamic_features: []
+dynamic_targets: []
+global_features: null
+stats_dir: stats
+log_transform_targets: false

examples/structural_mechanics/drop_test/conf/datapipe/graph.yaml

@@ -0,0 +1,70 @@
+# SPDX-FileCopyrightText: Copyright (c) 2023 - 2026 NVIDIA CORPORATION & AFFILIATES.
+# SPDX-FileCopyrightText: All rights reserved.
+# SPDX-License-Identifier: Apache-2.0
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+# Drop test (solid element) experiment using GeoTransolver (one-shot).
+# Usage: from crash dir: python train.py --config-path=../drop_test/conf --config-name=drop_test_geotransolver_oneshot
+# Or copy train.py to drop_test and run from there.
+
+hydra:
+  job:
+    chdir: True
+  run:
+    dir: ./outputs/
+
+experiment_name: "DropTest-GeoTransolver"
+
+defaults:
+  - reader: vtu
+  - datapipe: point_cloud
+  - model: geotransolver_one_shot
+  - training: default
+  - inference: default
+  - _self_
+
+training:
+  raw_data_dir: ???              # set in config or via CLI
+  raw_data_dir_validation: ???   # set in config or via CLI
+  global_features_filepath: ???  # or null if not using global features
+  optimizer: adam
+  grad_clip_norm: 10.0
+
+  num_time_steps: 100
+  num_training_samples: 20
+  num_validation_samples: 4
+
+inference:
+  raw_data_dir_test: ???         # set in config or via CLI
+
+datapipe:
+  static_features: []   # solids have no thickness
+  dynamic_targets: [Von_Mises]
+  log_transform_targets: true
+  global_features:
+  - e_scale_mat1
+  - e_scale_mat4
+  - e_scale_mat5
+  - e_scale_mat8
+  - e_scale_mat9
+  - rwall_orientation_rx
+  - rwall_orientation_ry
+  - rwall_orientation_rz
+  sample_type: all_time_steps
+
+model:
+  functional_dim: 3   # coords only (no thickness)
+  out_dim: 396        
+  global_dim: 8
+  n_layers: 5

examples/structural_mechanics/drop_test/conf/datapipe/point_cloud.yaml

@@ -0,0 +1,21 @@
+# SPDX-FileCopyrightText: Copyright (c) 2023 - 2026 NVIDIA CORPORATION & AFFILIATES.
+# SPDX-FileCopyrightText: All rights reserved.
+# SPDX-License-Identifier: Apache-2.0
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+# @package inference
+output_dir_pred: "./predicted_vtus"
+output_dir_exact: "./exact_vtus"
+output_dir_single_vtu: "./single_vtu_output"
+raw_data_dir_test: ???

examples/structural_mechanics/drop_test/conf/drop_test_geotransolver_oneshot.yaml

@@ -0,0 +1,59 @@
+# SPDX-FileCopyrightText: Copyright (c) 2023 - 2026 NVIDIA CORPORATION & AFFILIATES.
+# SPDX-FileCopyrightText: All rights reserved.
+# SPDX-License-Identifier: Apache-2.0
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+_target_: rollout.FIGConvUNetOneShot
+_convert_: all
+
+# Input/output channels
+in_channels: 4   # coords (3) + features; override in experiment if using global_features
+out_channels: 75  # (num_time_steps - 1) * 3; override in experiment
+
+# Architecture
+kernel_size: 3
+hidden_channels: [16, 16, 16]
+num_levels: 2
+num_down_blocks: 1
+num_up_blocks: 1
+mlp_channels: [256, 256]
+
+# Spatial domain
+aabb_max: [2.0, 2.0, 2.0]
+aabb_min: [-2.0, -2.0, -2.0]
+voxel_size: null
+
+resolution_memory_format_pairs:
+  - [b_xc_y_z, [2, 64, 64]]
+  - [b_yc_x_z, [64, 2, 64]]
+  - [b_zc_x_y, [64, 64, 2]]
+
+use_rel_pos: true
+use_rel_pos_embed: true
+pos_encode_dim: 16
+
+communication_types: ["sum"]
+to_point_sample_method: "graphconv"
+neighbor_search_type: "knn"
+knn_k: 16
+reductions: ["mean"]
+
+use_scalar_output: false
+has_input_features: true
+
+pooling_type: "max"
+pooling_layers: [2]
+
+### Rollout parameters ###
+num_time_steps: ${training.num_time_steps}

examples/structural_mechanics/drop_test/conf/inference/default.yaml

@@ -0,0 +1,33 @@
+# SPDX-FileCopyrightText: Copyright (c) 2023 - 2026 NVIDIA CORPORATION & AFFILIATES.
+# SPDX-FileCopyrightText: All rights reserved.
+# SPDX-License-Identifier: Apache-2.0
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+_target_: rollout.GeoTransolverAutoregressiveRolloutTraining
+_convert_: all
+
+functional_dim: 4   # vel_norm (3) + features; override in experiment if using global_features
+out_dim: 3          # acceleration per step
+geometry_dim: 3
+global_dim: 3       # override in experiment if no global features (e.g. global_dim: null)
+slice_num: 128
+n_layers: 6
+use_te: false
+time_input: false
+include_local_features: true
+
+### Rollout parameters ###
+num_time_steps: ${training.num_time_steps}
+dt: 5e-3
+initial_vel: 9.22   # override in experiment for dataset-specific impact velocity

examples/structural_mechanics/drop_test/conf/model/figconvunet_one_shot.yaml

@@ -0,0 +1,30 @@
+# SPDX-FileCopyrightText: Copyright (c) 2023 - 2026 NVIDIA CORPORATION & AFFILIATES.
+# SPDX-FileCopyrightText: All rights reserved.
+# SPDX-License-Identifier: Apache-2.0
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+_target_: rollout.GeoTransolverOneShot
+_convert_: all
+
+functional_dim: 3
+out_dim: 250
+geometry_dim: 3
+global_dim: null
+slice_num: 128
+n_layers: 6
+use_te: false
+time_input: false
+include_local_features: true
+
+num_time_steps: ${training.num_time_steps}