From 7c46061e3cc50ffdd2c9c38c9f6f85628e05c3c6 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Fri, 10 Jul 2026 00:11:25 -0700 Subject: [PATCH 1/9] test new ambertools build --- .github/workflows/full-stack.yaml | 2 +- devtools/conda-envs/full-stack.yaml | 3 ++- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml index 9cefc8f..6b71902 100644 --- a/.github/workflows/full-stack.yaml +++ b/.github/workflows/full-stack.yaml @@ -20,7 +20,7 @@ jobs: - "ubuntu-latest" - "macos-latest" python-version: - - "3.12" + - "3.10" env: OE_LICENSE: ${{ github.workspace }}/oe_license.txt diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml index a4d8b87..b8ca650 100644 --- a/devtools/conda-envs/full-stack.yaml +++ b/devtools/conda-envs/full-stack.yaml @@ -1,5 +1,6 @@ name: full-stack-tests channels: + - mmh/label/amber25 - openeye - conda-forge dependencies: @@ -10,7 +11,7 @@ dependencies: - pydantic =2.11.10 - pint >=0.25 - openff-toolkit >=0.18 - - ambertools =24.8 # just to help solver + - ambertools =25.3 # just to help solver - openff-fragmenter - openff-interchange >=0.5.2 - mdtraj From 3f3d905dd0b4d856b3c10ca7d6b2a8ae98903b72 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Fri, 10 Jul 2026 00:13:19 -0700 Subject: [PATCH 2/9] don't have osx builds yet --- .github/workflows/full-stack.yaml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml index 6b71902..b48e89b 100644 --- a/.github/workflows/full-stack.yaml +++ b/.github/workflows/full-stack.yaml @@ -18,7 +18,6 @@ jobs: matrix: os: - "ubuntu-latest" - - "macos-latest" python-version: - "3.10" From 8c08783824097626a742b4d3a1aa144bc533651a Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Fri, 10 Jul 2026 11:33:34 -0700 Subject: [PATCH 3/9] test new version of ambertools on osx and linux --- .github/workflows/full-stack.yaml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml index b48e89b..9cefc8f 100644 --- a/.github/workflows/full-stack.yaml +++ b/.github/workflows/full-stack.yaml @@ -18,8 +18,9 @@ jobs: matrix: os: - "ubuntu-latest" + - "macos-latest" python-version: - - "3.10" + - "3.12" env: OE_LICENSE: ${{ github.workspace }}/oe_license.txt From 04ad6db79c48d202774501d29b9885ac71e1440c Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Fri, 10 Jul 2026 11:48:13 -0700 Subject: [PATCH 4/9] I think some things to help the solver are prevening things from resolving --- devtools/conda-envs/full-stack.yaml | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml index b8ca650..36b36d0 100644 --- a/devtools/conda-envs/full-stack.yaml +++ b/devtools/conda-envs/full-stack.yaml @@ -7,7 +7,7 @@ dependencies: - python - setuptools =81 - pip - - numpy >=2.4 + - numpy >=2 - pydantic =2.11.10 - pint >=0.25 - openff-toolkit >=0.18 @@ -48,6 +48,3 @@ dependencies: - gromacs >=2024 # https://github.com/conda-forge/lammps-feedstock/issues/207 - lammps >=2024.08.29 - - openmpi =4 - - - icu=75 # just to help solver From a6281f9860da484b10a0944e2c5be9bda14a4454 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Fri, 10 Jul 2026 14:15:46 -0700 Subject: [PATCH 5/9] test arm --- .github/workflows/full-stack.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml index 9cefc8f..b9005ba 100644 --- a/.github/workflows/full-stack.yaml +++ b/.github/workflows/full-stack.yaml @@ -19,6 +19,7 @@ jobs: os: - "ubuntu-latest" - "macos-latest" + - "ubuntu-24.04-arm" python-version: - "3.12" From cdffd478fd4fe4e28be9b6c1ffc713ed0d3ddac6 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Fri, 10 Jul 2026 14:21:55 -0700 Subject: [PATCH 6/9] bump ci -- forgot to upload arm build before pushing From cb68043985301ccfc2c9139c0badfc59b1a8f4d2 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Fri, 10 Jul 2026 14:53:06 -0700 Subject: [PATCH 7/9] drop arm until we have arm builds for apsw --- .github/workflows/full-stack.yaml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml index b9005ba..9cefc8f 100644 --- a/.github/workflows/full-stack.yaml +++ b/.github/workflows/full-stack.yaml @@ -19,7 +19,6 @@ jobs: os: - "ubuntu-latest" - "macos-latest" - - "ubuntu-24.04-arm" python-version: - "3.12" From 7317710be24762a66a8795a9a509a200d9d1d9c3 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Mon, 13 Jul 2026 10:59:56 -0700 Subject: [PATCH 8/9] Test Ambertools 26 --- .github/workflows/full-stack.yaml | 1 + devtools/conda-envs/full-stack.yaml | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml index 9cefc8f..b9005ba 100644 --- a/.github/workflows/full-stack.yaml +++ b/.github/workflows/full-stack.yaml @@ -19,6 +19,7 @@ jobs: os: - "ubuntu-latest" - "macos-latest" + - "ubuntu-24.04-arm" python-version: - "3.12" diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml index 36b36d0..4b89722 100644 --- a/devtools/conda-envs/full-stack.yaml +++ b/devtools/conda-envs/full-stack.yaml @@ -11,7 +11,7 @@ dependencies: - pydantic =2.11.10 - pint >=0.25 - openff-toolkit >=0.18 - - ambertools =25.3 # just to help solver + - ambertools =26.0 # just to help solver - openff-fragmenter - openff-interchange >=0.5.2 - mdtraj From 36803cf55d8d4fdf1ffa6857d1f3dd84494e545a Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Mon, 13 Jul 2026 11:01:29 -0700 Subject: [PATCH 9/9] use ambertools 26 lable --- devtools/conda-envs/full-stack.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml index 4b89722..5dd5b10 100644 --- a/devtools/conda-envs/full-stack.yaml +++ b/devtools/conda-envs/full-stack.yaml @@ -1,6 +1,6 @@ name: full-stack-tests channels: - - mmh/label/amber25 + - mmh/label/amber26 - openeye - conda-forge dependencies: