From 982d72a88357d3dd7e73bfbcbc8abb60c83594f9 Mon Sep 17 00:00:00 2001 From: peastman Date: Thu, 30 Jan 2025 13:37:44 -0800 Subject: [PATCH 1/7] Fix test errors compiling TorchANI --- environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/environment.yml b/environment.yml index b22fdd1..45930aa 100644 --- a/environment.yml +++ b/environment.yml @@ -5,7 +5,7 @@ dependencies: - gxx_linux-64 10.3.* - make - mdtraj - - torchani 2.2.* + - torchani 2.2.4 - pytest - python 3.10.* - pytorch-gpu 2.0.* From 20a6fed70ef93eba252a58606beb7b032f1c6b66 Mon Sep 17 00:00:00 2001 From: peastman Date: Thu, 30 Jan 2025 14:01:12 -0800 Subject: [PATCH 2/7] Set TorchANI version in a different place --- .github/workflows/ci.yml | 4 ++-- environment.yml | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 50d797e..7294744 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -29,7 +29,7 @@ jobs: gcc: "10.3.*" nvcc: "11.8" python: "3.10.*" - torchani: "2.2.*" + torchani: "2.2.4" pytorch: "2.0.*" # Latest supported versions (with CUDA) @@ -39,7 +39,7 @@ jobs: gcc: "10.3.*" nvcc: "12.*" python: "3.13.*" - torchani: "2.2.*" + torchani: "2.2.4" pytorch: "2.5.*" steps: diff --git a/environment.yml b/environment.yml index 45930aa..04eac50 100644 --- a/environment.yml +++ b/environment.yml @@ -5,7 +5,7 @@ dependencies: - gxx_linux-64 10.3.* - make - mdtraj - - torchani 2.2.4 + - torchani - pytest - python 3.10.* - pytorch-gpu 2.0.* From 4c0686c6dbabc96c4c1693632230be8660f6cf66 Mon Sep 17 00:00:00 2001 From: peastman Date: Thu, 30 Jan 2025 14:51:57 -0800 Subject: [PATCH 3/7] Try an earlier version --- .github/workflows/ci.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 7294744..7d66ea5 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -29,7 +29,7 @@ jobs: gcc: "10.3.*" nvcc: "11.8" python: "3.10.*" - torchani: "2.2.4" + torchani: "2.2.2" pytorch: "2.0.*" # Latest supported versions (with CUDA) @@ -39,7 +39,7 @@ jobs: gcc: "10.3.*" nvcc: "12.*" python: "3.13.*" - torchani: "2.2.4" + torchani: "2.2.2" pytorch: "2.5.*" steps: From 01898ab8085d7c723289412f3948d4efa2f0deca Mon Sep 17 00:00:00 2001 From: peastman Date: Thu, 30 Jan 2025 15:18:13 -0800 Subject: [PATCH 4/7] Install cuda-version package --- .github/workflows/ci.yml | 5 +++-- environment.yml | 1 + 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 7d66ea5..43762f2 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -29,7 +29,7 @@ jobs: gcc: "10.3.*" nvcc: "11.8" python: "3.10.*" - torchani: "2.2.2" + torchani: "2.2.4" pytorch: "2.0.*" # Latest supported versions (with CUDA) @@ -39,7 +39,7 @@ jobs: gcc: "10.3.*" nvcc: "12.*" python: "3.13.*" - torchani: "2.2.2" + torchani: "2.2.4" pytorch: "2.5.*" steps: @@ -71,6 +71,7 @@ jobs: -e "/torchani/c\ - torchani ${{ matrix.torchani }}" \ -e "/python/c\ - python ${{ matrix.python }}" \ -e "/pytorch-gpu/c\ - pytorch-gpu ${{ matrix.pytorch }}" \ + -e "/cuda-version/c\ - cuda-version ${{ matrix.cuda }}" \ environment.yml - name: Show dependency file diff --git a/environment.yml b/environment.yml index 04eac50..21deb87 100644 --- a/environment.yml +++ b/environment.yml @@ -10,4 +10,5 @@ dependencies: - python 3.10.* - pytorch-gpu 2.0.* - sysroot_linux-64 2.17 + - cuda-version From 31e14b4b69cdbc255738a84a919ff81c7b59abe2 Mon Sep 17 00:00:00 2001 From: peastman Date: Thu, 30 Jan 2025 15:38:33 -0800 Subject: [PATCH 5/7] Debugging --- .github/workflows/ci.yml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 43762f2..26388ff 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -26,6 +26,7 @@ jobs: - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.0) enable_cuda: true cuda: "11.8.0" + cuda_version: "11.8" gcc: "10.3.*" nvcc: "11.8" python: "3.10.*" @@ -36,6 +37,7 @@ jobs: - name: Linux (CUDA 12, Python 3.13, PyTorch 2.5) enable_cuda: true cuda: "12.6.0" + cuda_version: "12.6" gcc: "10.3.*" nvcc: "12.*" python: "3.13.*" @@ -71,7 +73,7 @@ jobs: -e "/torchani/c\ - torchani ${{ matrix.torchani }}" \ -e "/python/c\ - python ${{ matrix.python }}" \ -e "/pytorch-gpu/c\ - pytorch-gpu ${{ matrix.pytorch }}" \ - -e "/cuda-version/c\ - cuda-version ${{ matrix.cuda }}" \ + -e "/cuda-version/c\ - cuda-version ${{ matrix.cuda_version }}" \ environment.yml - name: Show dependency file From 7487ac623350ca81c8b2ce3666e17a780323b2e8 Mon Sep 17 00:00:00 2001 From: peastman Date: Thu, 30 Jan 2025 15:55:48 -0800 Subject: [PATCH 6/7] Debugging --- .github/workflows/ci.yml | 7 +++---- environment.yml | 1 - 2 files changed, 3 insertions(+), 5 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 26388ff..ab91a3e 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -26,7 +26,7 @@ jobs: - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.0) enable_cuda: true cuda: "11.8.0" - cuda_version: "11.8" + cuda_version: "118" gcc: "10.3.*" nvcc: "11.8" python: "3.10.*" @@ -37,7 +37,7 @@ jobs: - name: Linux (CUDA 12, Python 3.13, PyTorch 2.5) enable_cuda: true cuda: "12.6.0" - cuda_version: "12.6" + cuda_version: "12" gcc: "10.3.*" nvcc: "12.*" python: "3.13.*" @@ -72,8 +72,7 @@ jobs: sed -i -e "/gxx_linux-64/c\ - gxx_linux-64 ${{ matrix.gcc }}" \ -e "/torchani/c\ - torchani ${{ matrix.torchani }}" \ -e "/python/c\ - python ${{ matrix.python }}" \ - -e "/pytorch-gpu/c\ - pytorch-gpu ${{ matrix.pytorch }}" \ - -e "/cuda-version/c\ - cuda-version ${{ matrix.cuda_version }}" \ + -e "/pytorch-gpu/c\ - pytorch-gpu=${{ matrix.pytorch }}=cuda${{ matrix.cuda_version }}*" \ environment.yml - name: Show dependency file diff --git a/environment.yml b/environment.yml index 21deb87..04eac50 100644 --- a/environment.yml +++ b/environment.yml @@ -10,5 +10,4 @@ dependencies: - python 3.10.* - pytorch-gpu 2.0.* - sysroot_linux-64 2.17 - - cuda-version From 465ffe089b63cd37455fa64de2ba92d04ff6893b Mon Sep 17 00:00:00 2001 From: peastman Date: Thu, 30 Jan 2025 16:07:29 -0800 Subject: [PATCH 7/7] Debugging --- .github/workflows/ci.yml | 1 + environment.yml | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index ab91a3e..865d71d 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -73,6 +73,7 @@ jobs: -e "/torchani/c\ - torchani ${{ matrix.torchani }}" \ -e "/python/c\ - python ${{ matrix.python }}" \ -e "/pytorch-gpu/c\ - pytorch-gpu=${{ matrix.pytorch }}=cuda${{ matrix.cuda_version }}*" \ + -e "/cuda/c\ - cuda ${{ matrix.cuda }}" \ environment.yml - name: Show dependency file diff --git a/environment.yml b/environment.yml index 04eac50..d49fbfd 100644 --- a/environment.yml +++ b/environment.yml @@ -10,4 +10,4 @@ dependencies: - python 3.10.* - pytorch-gpu 2.0.* - sysroot_linux-64 2.17 - + - cuda