From 747acf2d5605b7f0c08eefa2176292b7d6fa13b4 Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Thu, 11 Dec 2025 15:30:06 -0500 Subject: [PATCH 1/4] Update newtonnet version to 2.0.1 --- tests/requirements-newtonnet.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/requirements-newtonnet.txt b/tests/requirements-newtonnet.txt index 32ed322ab3..f5098307c3 100644 --- a/tests/requirements-newtonnet.txt +++ b/tests/requirements-newtonnet.txt @@ -1,4 +1,4 @@ -newtonnet==1.1.1 +newtonnet==2.0.1 geodesic-interpolate @ git+https://github.com/virtualzx-nad/geodesic-interpolate.git sella==2.3.5 numpy==1.26.4 From 11774915f08f9c792483a34250380600e15af290 Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Thu, 11 Dec 2025 15:50:33 -0500 Subject: [PATCH 2/4] Add torch to requirements-newtonnet.txt --- tests/requirements-newtonnet.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/tests/requirements-newtonnet.txt b/tests/requirements-newtonnet.txt index f5098307c3..9321b901cf 100644 --- a/tests/requirements-newtonnet.txt +++ b/tests/requirements-newtonnet.txt @@ -1,3 +1,4 @@ +torch newtonnet==2.0.1 geodesic-interpolate @ git+https://github.com/virtualzx-nad/geodesic-interpolate.git sella==2.3.5 From ff9e8f02516c08cb5cf46a285ba50b90af7991f5 Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Thu, 11 Dec 2025 15:55:55 -0500 Subject: [PATCH 3/4] Update requirements-newtonnet.txt --- tests/requirements-newtonnet.txt | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/tests/requirements-newtonnet.txt b/tests/requirements-newtonnet.txt index 9321b901cf..2ebaeb556c 100644 --- a/tests/requirements-newtonnet.txt +++ b/tests/requirements-newtonnet.txt @@ -1,5 +1,4 @@ -torch -newtonnet==2.0.1 geodesic-interpolate @ git+https://github.com/virtualzx-nad/geodesic-interpolate.git +newtonnet==2.0.1 sella==2.3.5 numpy==1.26.4 From a7cefa5a085345510302c465a5ee2bc316bf56ab Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Fri, 12 Dec 2025 12:35:46 -0500 Subject: [PATCH 4/4] Update pip install command to include no-build-isolation --- .github/workflows/tests.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/tests.yaml b/.github/workflows/tests.yaml index 6143304e12..6ea05f4ec5 100644 --- a/.github/workflows/tests.yaml +++ b/.github/workflows/tests.yaml @@ -329,7 +329,7 @@ jobs: - name: Install pip packages run: | pip install uv - uv pip install --system -r tests/requirements.txt -r tests/requirements-sevenn.txt -r tests/requirements-orb.txt -r tests/requirements-newtonnet.txt -r tests/requirements-sella.txt -r tests/requirements-phonons.txt "quacc[dev] @ ." + uv pip install --system --no-build-isolation -r tests/requirements.txt -r tests/requirements-sevenn.txt -r tests/requirements-orb.txt -r tests/requirements-newtonnet.txt -r tests/requirements-sella.txt -r tests/requirements-phonons.txt "quacc[dev] @ ." - name: Set coverage core run: |