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@@ -173,3 +173,22 @@ jobs: | |
sha: ${{ inputs.sha }} | ||
date: ${{ inputs.date }} | ||
package-name: cugraph-pyg | ||
wheel-build-cugraph-equivariant: | ||
secrets: inherit | ||
uses: rapidsai/shared-workflows/.github/workflows/[email protected] | ||
with: | ||
build_type: ${{ inputs.build_type || 'branch' }} | ||
branch: ${{ inputs.branch }} | ||
sha: ${{ inputs.sha }} | ||
date: ${{ inputs.date }} | ||
script: ci/build_wheel_cugraph-equivariant.sh | ||
wheel-publish-cugraph-equivariant: | ||
needs: wheel-build-cugraph-equivariant | ||
secrets: inherit | ||
uses: rapidsai/shared-workflows/.github/workflows/[email protected] | ||
with: | ||
build_type: ${{ inputs.build_type || 'branch' }} | ||
branch: ${{ inputs.branch }} | ||
sha: ${{ inputs.sha }} | ||
date: ${{ inputs.date }} | ||
package-name: cugraph-equivariant |
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@@ -29,6 +29,8 @@ jobs: | |
- wheel-tests-cugraph-dgl | ||
- wheel-build-cugraph-pyg | ||
- wheel-tests-cugraph-pyg | ||
- wheel-build-cugraph-equivariant | ||
- wheel-tests-cugraph-equivariant | ||
- devcontainer | ||
secrets: inherit | ||
uses: rapidsai/shared-workflows/.github/workflows/[email protected] | ||
|
@@ -161,6 +163,20 @@ jobs: | |
build_type: pull-request | ||
script: ci/test_wheel_cugraph-pyg.sh | ||
matrix_filter: map(select(.ARCH == "amd64" and .CUDA_VER == "11.8.0")) | ||
wheel-build-cugraph-equivariant: | ||
secrets: inherit | ||
uses: rapidsai/shared-workflows/.github/workflows/[email protected] | ||
with: | ||
build_type: pull-request | ||
script: ci/build_wheel_cugraph-equivariant.sh | ||
wheel-tests-cugraph-equivariant: | ||
needs: wheel-build-cugraph-equivariant | ||
secrets: inherit | ||
uses: rapidsai/shared-workflows/.github/workflows/[email protected] | ||
with: | ||
build_type: pull-request | ||
script: ci/test_wheel_cugraph-equivariant.sh | ||
matrix_filter: map(select(.ARCH == "amd64")) | ||
devcontainer: | ||
secrets: inherit | ||
uses: rapidsai/shared-workflows/.github/workflows/[email protected] | ||
|
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@@ -75,3 +75,12 @@ jobs: | |
date: ${{ inputs.date }} | ||
sha: ${{ inputs.sha }} | ||
script: ci/test_wheel_cugraph-pyg.sh | ||
wheel-tests-cugraph-equivariant: | ||
secrets: inherit | ||
uses: rapidsai/shared-workflows/.github/workflows/[email protected] | ||
with: | ||
build_type: nightly | ||
branch: ${{ inputs.branch }} | ||
date: ${{ inputs.date }} | ||
sha: ${{ inputs.sha }} | ||
script: ci/test_wheel_cugraph-equivariant.sh |
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#!/bin/bash | ||
# Copyright (c) 2024, NVIDIA CORPORATION. | ||
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set -euo pipefail | ||
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./ci/build_wheel.sh cugraph-equivariant python/cugraph-equivariant |
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#!/bin/bash | ||
# Copyright (c) 2024, NVIDIA CORPORATION. | ||
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set -eoxu pipefail | ||
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package_name="cugraph-equivariant" | ||
package_dir="python/cugraph-equivariant" | ||
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python_package_name=$(echo ${package_name}|sed 's/-/_/g') | ||
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mkdir -p ./dist | ||
RAPIDS_PY_CUDA_SUFFIX="$(rapids-wheel-ctk-name-gen ${RAPIDS_CUDA_VERSION})" | ||
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# use 'ls' to expand wildcard before adding `[extra]` requires for pip | ||
RAPIDS_PY_WHEEL_NAME="${package_name}_${RAPIDS_PY_CUDA_SUFFIX}" rapids-download-wheels-from-s3 ./dist | ||
# pip creates wheels using python package names | ||
python -m pip install $(ls ./dist/${python_package_name}*.whl)[test] | ||
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PKG_CUDA_VER="$(echo ${CUDA_VERSION} | cut -d '.' -f1,2 | tr -d '.')" | ||
PKG_CUDA_VER_MAJOR=${PKG_CUDA_VER:0:2} | ||
if [[ "${PKG_CUDA_VER_MAJOR}" == "12" ]]; then | ||
PYTORCH_CUDA_VER="121" | ||
else | ||
PYTORCH_CUDA_VER=$PKG_CUDA_VER | ||
fi | ||
PYTORCH_URL="https://download.pytorch.org/whl/cu${PYTORCH_CUDA_VER}" | ||
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rapids-logger "Installing PyTorch and e3nn" | ||
rapids-retry python -m pip install torch --index-url ${PYTORCH_URL} | ||
rapids-retry python -m pip install e3nn | ||
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python -m pytest python/cugraph-equivariant/cugraph_equivariant/tests |
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#!/usr/bin/env bash | ||
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# Copyright (c) 2024, NVIDIA CORPORATION. | ||
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# This assumes the script is executed from the root of the repo directory | ||
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./build.sh cugraph-equivariant |
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# Copyright (c) 2024, NVIDIA CORPORATION. | ||
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{% set version = environ['RAPIDS_PACKAGE_VERSION'].lstrip('v') + environ.get('VERSION_SUFFIX', '') %} | ||
{% set minor_version = version.split('.')[0] + '.' + version.split('.')[1] %} | ||
{% set py_version = environ['CONDA_PY'] %} | ||
{% set date_string = environ['RAPIDS_DATE_STRING'] %} | ||
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package: | ||
name: cugraph-equivariant | ||
version: {{ version }} | ||
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source: | ||
path: ../../.. | ||
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build: | ||
number: {{ GIT_DESCRIBE_NUMBER }} | ||
build: | ||
number: {{ GIT_DESCRIBE_NUMBER }} | ||
string: py{{ py_version }}_{{ date_string }}_{{ GIT_DESCRIBE_HASH }}_{{ GIT_DESCRIBE_NUMBER }} | ||
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requirements: | ||
host: | ||
- python | ||
run: | ||
- pylibcugraphops ={{ minor_version }} | ||
- python | ||
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tests: | ||
imports: | ||
- cugraph_equivariant | ||
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about: | ||
home: https://rapids.ai/ | ||
dev_url: https://github.com/rapidsai/cugraph | ||
license: Apache-2.0 | ||
license_file: ../../../LICENSE | ||
summary: GPU-accelerated equivariant convolutional layers. |
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../../LICENSE |
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# cugraph-equivariant | ||
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## Description | ||
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cugraph-equivariant library provides fast symmetry-preserving (equivariant) operations and convolutional layers, to accelerate the equivariant neural networks in drug discovery and other domains. |
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../../../VERSION |
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python/cugraph-equivariant/cugraph_equivariant/__init__.py
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# Copyright (c) 2024, NVIDIA CORPORATION. | ||
# 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. | ||
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from cugraph_equivariant._version import __git_commit__, __version__ |
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python/cugraph-equivariant/cugraph_equivariant/_version.py
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# Copyright (c) 2024, NVIDIA CORPORATION. | ||
# 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. | ||
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import importlib.resources | ||
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# Read VERSION file from the module that is symlinked to VERSION file | ||
# in the root of the repo at build time or copied to the module at | ||
# installation. VERSION is a separate file that allows CI build-time scripts | ||
# to update version info (including commit hashes) without modifying | ||
# source files. | ||
__version__ = ( | ||
importlib.resources.files("cugraph_equivariant") | ||
.joinpath("VERSION") | ||
.read_text() | ||
.strip() | ||
) | ||
__git_commit__ = "" |
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python/cugraph-equivariant/cugraph_equivariant/nn/__init__.py
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# Copyright (c) 2024, NVIDIA CORPORATION. | ||
# 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. | ||
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from .tensor_product_conv import FullyConnectedTensorProductConv | ||
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DiffDockTensorProductConv = FullyConnectedTensorProductConv | ||
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__all__ = [ | ||
"FullyConnectedTensorProductConv", | ||
"DiffDockTensorProductConv", | ||
] |
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