From 749158367ae00f981896a10dbad4992d318b3ff6 Mon Sep 17 00:00:00 2001
From: Raimondas Galvelis <r.galvelis@acellera.com>
Date: Fri, 16 Dec 2022 18:17:11 +0100
Subject: [PATCH] Update the CI versions (#75)

* Clean up the CI version

* Fix the CUDA versions

* Update the CI versions

* Fix PyTorch installation

* Update the installation

* Fix the installation

* Clean up dependencies

* Fix the CMake config dir of PyTorch

* Update to CUDA 11.7

* Update cuda-toolkit action
---
 .github/workflows/ci.yml | 55 +++++++++++++++++++++++++++-------------
 README.md                |  2 +-
 environment.yml          |  4 +--
 3 files changed, 40 insertions(+), 21 deletions(-)

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index fb5ac5d..f2b1d52 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -15,37 +15,53 @@ defaults:
 
 jobs:
   build:
+    name: ${{ matrix.name }}
     runs-on: ubuntu-18.04
     strategy:
       fail-fast: false
       matrix:
         include:
+
           # Oldest supported versions
-          - enable_cuda: true
+          - name: Linux (CUDA 10.2, Python 3.7, PyTorch 1.11)
+            enable_cuda: true
             cuda: "10.2.89"
-            gcc: "8.5.0"
+            gcc: "8.5.*"
             nvcc: "10.2"
-            python: "3.7"
-            pytorch: "1.11.0"
-          # Latest supported versions
-          - enable_cuda: true
+            python: "3.7.*"
+            pytorch: "1.11.*"
+
+          # Older supported versions
+          - name: Linux (CUDA 11.2, Python 3.9, PyTorch 1.11)
+            enable_cuda: true
             cuda: "11.2.2"
-            gcc: "10.3.0"
+            gcc: "10.3.*"
             nvcc: "11.2"
-            python: "3.10"
-            pytorch: "1.11.0"
-          # Without CUDA
-          - enable_cuda: false
-            gcc: "10.3.0"
-            python: "3.10"
-            pytorch: "1.11.0"
+            python: "3.9.*"
+            pytorch: "1.11.*"
+
+          # Latest supported versions (with CUDA)
+          - name: Linux (CUDA 11.7, Python 3.10, PyTorch 1.12)
+            enable_cuda: true
+            cuda: "11.7.0"
+            gcc: "10.3.*"
+            nvcc: "11.7"
+            python: "3.10.*"
+            pytorch: "1.12.*"
+
+          # Latest supported versions (without CUDA)
+          - name: Linux (no CUDA, Python 3.10, PyTorch 1.12)
+            enable_cuda: false
+            gcc: "10.3.*"
+            python: "3.10.*"
+            pytorch: "1.12.*"
 
     steps:
     - name: Check out
       uses: actions/checkout@v2
 
     - name: Install CUDA Toolkit
-      uses: Jimver/cuda-toolkit@v0.2.4
+      uses: Jimver/cuda-toolkit@v0.2.8
       with:
         cuda: ${{ matrix.cuda }}
       if: ${{ matrix.enable_cuda }}
@@ -63,7 +79,7 @@ jobs:
         sed -i -e "/cudatoolkit/c\  - cudatoolkit ${{ matrix.cuda }}" \
                -e "/gxx_linux-64/c\  - gxx_linux-64 ${{ matrix.gcc }}" \
                -e "/nvcc_linux-64/c\  - nvcc_linux-64 ${{ matrix.nvcc }}" \
-               -e "/python/c\  - python ${{ matrix.python }}.*" \
+               -e "/python/c\  - python ${{ matrix.python }}" \
                -e "/pytorch-gpu/c\  - pytorch-gpu ${{ matrix.pytorch }}" \
                environment.yml
 
@@ -73,7 +89,7 @@ jobs:
         sed -i -e "/cudatoolkit/c\  # - cudatoolkit" \
                -e "/gxx_linux-64/c\  - gxx_linux-64 ${{ matrix.gcc }}" \
                -e "/nvcc_linux-64/c\  # - nvcc_linux-64" \
-               -e "/python/c\  - python ${{ matrix.python }}.*" \
+               -e "/python/c\  - python ${{ matrix.python }}" \
                -e "/pytorch-gpu/c\  - pytorch-cpu ${{ matrix.pytorch }}" \
                environment.yml
 
@@ -82,6 +98,9 @@ jobs:
 
     - name: Install dependencies
       run: mamba env create -n nnpops -f environment.yml
+      env:
+        # Needed to install pytorch-gpu on a machine without a GPU
+        CONDA_OVERRIDE_CUDA: ${{ matrix.nvcc }}
 
     - name: List conda environment
       run: |
@@ -94,7 +113,7 @@ jobs:
         mkdir build && cd build
         cmake .. \
               -DENABLE_CUDA=${{ matrix.enable_cuda }} \
-              -DTorch_DIR=$CONDA_PREFIX/lib/python${{ matrix.python }}/site-packages/torch/share/cmake/Torch \
+              -DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch \
               -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX
         make install
 
diff --git a/README.md b/README.md
index 23358c1..41029c3 100644
--- a/README.md
+++ b/README.md
@@ -64,7 +64,7 @@ $ conda activate nnpops
 ```bash
 $ mkdir build && cd build
 $ cmake .. \
-        -DTorch_DIR=$CONDA_PREFIX/lib/python3.9/site-packages/torch/share/cmake/Torch \
+        -DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch \
         -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX
 $ make install
 ```
diff --git a/environment.yml b/environment.yml
index 67dad34..e2caabf 100644
--- a/environment.yml
+++ b/environment.yml
@@ -3,12 +3,12 @@ channels:
 dependencies:
   - cmake >=3.20
   - cudatoolkit 11.2.2
-  - gxx_linux-64 10.3.0
+  - gxx_linux-64 10.3.*
   - make
   - mdtraj
   - nvcc_linux-64 11.2
   - torchani 2.2.2
   - pytest
   - python 3.10.*
-  - pytorch-gpu 1.11.0
+  - pytorch-gpu 1.12.*
   - sysroot_linux-64 2.17
\ No newline at end of file