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Add OSX Support #115

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Add OSX Support #115

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83b07c9
Add OSX support
SimonBoothroyd Oct 14, 2023
7cf0c81
Test only OSX for now
SimonBoothroyd Oct 14, 2023
48346a1
Fix OSX dep replacement
SimonBoothroyd Oct 14, 2023
56b06a5
Clean-up extension detection
SimonBoothroyd Oct 14, 2023
675754c
Clean-up prefix
SimonBoothroyd Oct 14, 2023
8b8ae54
Re-enable CI
SimonBoothroyd Oct 14, 2023
5b4051a
Fix ubuntu version
SimonBoothroyd Oct 14, 2023
4014ff4
delete rather than comment linux deps in env
SimonBoothroyd Oct 14, 2023
1794c6e
use conda compilers on OSX
SimonBoothroyd Oct 19, 2023
1665755
fix missing space
SimonBoothroyd Oct 19, 2023
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28 changes: 26 additions & 2 deletions .github/workflows/ci.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -15,15 +15,16 @@ defaults:

jobs:
build:
runs-on: ${{ matrix.os }}
name: ${{ matrix.name }}
runs-on: ubuntu-22.04
strategy:
fail-fast: false
matrix:
include:

# Oldest supported versions
- name: Linux (CUDA 10.2, Python 3.8, PyTorch 1.11)
os: ubuntu-22.04
enable_cuda: true
cuda: "10.2.89"
gcc: "8.5.*"
Expand All @@ -34,6 +35,7 @@ jobs:

# Older supported versions
- name: Linux (CUDA 11.2, Python 3.9, PyTorch 1.12)
os: ubuntu-22.04
enable_cuda: true
cuda: "11.2.2"
gcc: "10.3.*"
Expand All @@ -44,6 +46,7 @@ jobs:

# Latest supported versions (with CUDA)
- name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.0)
os: ubuntu-22.04
enable_cuda: true
cuda: "11.8.0"
gcc: "10.3.*"
Expand All @@ -54,12 +57,20 @@ jobs:

# Latest supported versions (without CUDA)
- name: Linux (no CUDA, Python 3.10, PyTorch 2.0)
os: ubuntu-22.04
enable_cuda: false
gcc: "10.3.*"
python: "3.10.*"
pytorch: "2.0.*"
torchani: "2.2.*"

# Intel Mac
- name: Mac Intel (no CUDA, Python 3.10, PyTorch 2.0)
os: macos-latest
enable_cuda: false
python: "3.10"
pytorch: "2.0.*"

steps:
- name: Check out
uses: actions/checkout@v2
Expand Down Expand Up @@ -90,7 +101,7 @@ jobs:
environment.yml

- name: Prepare dependencies (without CUDA)
if: ${{ !matrix.enable_cuda }}
if: ${{ contains(matrix.os, 'ubuntu') && !matrix.enable_cuda }}
run: |
sed -i -e "/cudatoolkit/c\ # - cudatoolkit" \
-e "/gxx_linux-64/c\ - gxx_linux-64 ${{ matrix.gcc }}" \
Expand All @@ -100,6 +111,19 @@ jobs:
-e "/pytorch-gpu/c\ - pytorch-cpu ${{ matrix.pytorch }}" \
environment.yml

- name: Prepare dependencies (Mac)
if: ${{ contains(matrix.os, 'macos') }}
run: |
sed -i '' -e "/- cudatoolkit/d" \
-e "/- gxx_linux-64/d" \
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You dont need to install some version of gxx for Mac?

-e "/- nvcc_linux-64/d" \
-e "/- sysroot_linux-64/d" \
-e "s/- python 3.10.\*/- python ${{ matrix.python }}.*/" \
-e "s/- pytorch-gpu 2.0.\*/- pytorch-cpu ${{ matrix.pytorch }}/" \
environment.yml

echo " - compilers" >> environment.yml

- name: Show dependency file
run: cat environment.yml

Expand Down
8 changes: 7 additions & 1 deletion src/pytorch/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3,8 +3,14 @@
'''
import os.path
import torch
from torch.utils.cpp_extension import IS_WINDOWS, IS_MACOS, LIB_EXT

torch.ops.load_library(os.path.join(os.path.dirname(__file__), 'libNNPOpsPyTorch.so'))
# by default torch assumes OSX has a .so ext, so we need to override
_LIBRARY_SUFFIX = LIB_EXT if not IS_MACOS else ".dylib"
_LIBRARY_PREFIX = '' if IS_WINDOWS else "lib"
_LIBRARY_NAME = f'{_LIBRARY_PREFIX}NNPOpsPyTorch{_LIBRARY_SUFFIX}'

torch.ops.load_library(os.path.join(os.path.dirname(__file__), _LIBRARY_NAME))


from NNPOps.OptimizedTorchANI import OptimizedTorchANI
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