From e54f9014cb7827094cc2be087574ad9efe24186f Mon Sep 17 00:00:00 2001 From: Matthias Kellner <62180584+bananenpampe@users.noreply.github.com> Date: Wed, 15 Oct 2025 16:01:39 +0200 Subject: [PATCH 1/9] Update metatensor-torch version constraint --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 0583308..c2f6285 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -9,7 +9,7 @@ dependencies = [ "platformdirs", "metatensor-learn >=0.3.2,<0.4", "metatensor-operations >=0.3.3,<0.4", - "metatensor-torch >=0.7.6,<0.8", + "metatensor-torch >=0.7.6,<0.9", "metatomic-torch >=0.1.2,<0.2", "vesin", ] From d00643fcdc71f121ebe31fd50577c99ca6cfae8e Mon Sep 17 00:00:00 2001 From: Matthias Kellner <62180584+bananenpampe@users.noreply.github.com> Date: Wed, 15 Oct 2025 16:16:40 +0200 Subject: [PATCH 2/9] Update dependencies in tox.ini to specific versions --- tox.ini | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tox.ini b/tox.ini index a30dd49..455e263 100644 --- a/tox.ini +++ b/tox.ini @@ -24,8 +24,8 @@ deps = flake8==7.3.0 flake8-bugbear==24.12.12 black==25.1.0 - blackdoc - isort + blackdoc==0.4.3 + isort==5.13.2 commands = flake8 --extend-exclude "*/build/*" src tests From d6c3ff2c505ec2e838913eccfb93364128f747da Mon Sep 17 00:00:00 2001 From: Matthias Kellner <62180584+bananenpampe@users.noreply.github.com> Date: Wed, 15 Oct 2025 16:23:40 +0200 Subject: [PATCH 3/9] Update black version in tox.ini to 25.9.0 --- tox.ini | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/tox.ini b/tox.ini index 455e263..4e50fe5 100644 --- a/tox.ini +++ b/tox.ini @@ -23,10 +23,9 @@ package = skip deps = flake8==7.3.0 flake8-bugbear==24.12.12 - black==25.1.0 + black==25.9.0 blackdoc==0.4.3 isort==5.13.2 - commands = flake8 --extend-exclude "*/build/*" src tests black --check --diff src tests @@ -53,9 +52,9 @@ commands = description = Abuse tox to do actual formatting on all files. package = skip deps = - black==25.1.0 - blackdoc - isort + black==25.9.0 + blackdoc==0.4.3 + isort==5.13.2 commands = black src tests blackdoc src tests From 54011425449520eb877d7b70989b93418c23664b Mon Sep 17 00:00:00 2001 From: Matthias Kellner <62180584+bananenpampe@users.noreply.github.com> Date: Wed, 15 Oct 2025 16:39:43 +0200 Subject: [PATCH 4/9] Update black and blackdoc versions in tox.ini --- tox.ini | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tox.ini b/tox.ini index 4e50fe5..4b20079 100644 --- a/tox.ini +++ b/tox.ini @@ -23,8 +23,8 @@ package = skip deps = flake8==7.3.0 flake8-bugbear==24.12.12 - black==25.9.0 - blackdoc==0.4.3 + black==23.10.1 + blackdoc==0.3.10 isort==5.13.2 commands = flake8 --extend-exclude "*/build/*" src tests @@ -52,8 +52,8 @@ commands = description = Abuse tox to do actual formatting on all files. package = skip deps = - black==25.9.0 - blackdoc==0.4.3 + black==23.10.1 + blackdoc==0.3.10 isort==5.13.2 commands = black src tests From 861f18e93a29154d474d29c8d236e688d6f1a1fe Mon Sep 17 00:00:00 2001 From: Matthias Kellner <62180584+bananenpampe@users.noreply.github.com> Date: Wed, 15 Oct 2025 16:51:18 +0200 Subject: [PATCH 5/9] Update dependencies in tox.ini Updated black version and replaced blackdoc with blacken-docs. --- tox.ini | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/tox.ini b/tox.ini index 4b20079..47084b5 100644 --- a/tox.ini +++ b/tox.ini @@ -23,13 +23,13 @@ package = skip deps = flake8==7.3.0 flake8-bugbear==24.12.12 - black==23.10.1 - blackdoc==0.3.10 + black==25.9.0 + blacken-docs isort==5.13.2 commands = flake8 --extend-exclude "*/build/*" src tests black --check --diff src tests - blackdoc --check --diff src tests + blacken-docs --check --rst-literal-blocks src tests isort --check-only --diff --extend-skip-glob "*/build/*" src tests [testenv:build] From 2ee309c99d446426aa5edcb9f0e62d0fa9308b52 Mon Sep 17 00:00:00 2001 From: Matthias Kellner <62180584+bananenpampe@users.noreply.github.com> Date: Wed, 15 Oct 2025 17:01:42 +0200 Subject: [PATCH 6/9] Update dependencies in tox.ini for formatting tools --- tox.ini | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/tox.ini b/tox.ini index 47084b5..2c29002 100644 --- a/tox.ini +++ b/tox.ini @@ -23,13 +23,14 @@ package = skip deps = flake8==7.3.0 flake8-bugbear==24.12.12 - black==25.9.0 - blacken-docs - isort==5.13.2 + black==25.1.0 + blackdoc==0.4.2 + isort + commands = flake8 --extend-exclude "*/build/*" src tests black --check --diff src tests - blacken-docs --check --rst-literal-blocks src tests + blackdoc --check --diff src tests isort --check-only --diff --extend-skip-glob "*/build/*" src tests [testenv:build] @@ -52,9 +53,9 @@ commands = description = Abuse tox to do actual formatting on all files. package = skip deps = - black==23.10.1 - blackdoc==0.3.10 - isort==5.13.2 + black==25.1.0 + blackdoc==0.4.2 + isort commands = black src tests blackdoc src tests From 6b24f76075cdcf0516283faa88d2da7e91002f2b Mon Sep 17 00:00:00 2001 From: Matthias Kellner <62180584+bananenpampe@users.noreply.github.com> Date: Wed, 15 Oct 2025 17:09:19 +0200 Subject: [PATCH 7/9] Update Python version for Ubuntu 22.04 in CI --- .github/workflows/tests.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index d49efd0..ae8b57c 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -18,7 +18,7 @@ jobs: matrix: include: - os: ubuntu-22.04 - python-version: "3.9" + python-version: "3.10" - os: ubuntu-22.04 python-version: "3.12" - os: macos-14 From 9c3d969b91dbcfa45e0ec86e5ae2becf67584b63 Mon Sep 17 00:00:00 2001 From: Matthias Kellner <62180584+bananenpampe@users.noreply.github.com> Date: Wed, 15 Oct 2025 17:38:13 +0200 Subject: [PATCH 8/9] Add skip_install option to build test environment --- tox.ini | 1 + 1 file changed, 1 insertion(+) diff --git a/tox.ini b/tox.ini index 2c29002..b43161f 100644 --- a/tox.ini +++ b/tox.ini @@ -36,6 +36,7 @@ commands = [testenv:build] description = builds the package and checks integrity usedevelop = true +skip_install = true deps = build check-manifest From 292227ae0cd6c23a82526b1f1bd0d8c377f28d18 Mon Sep 17 00:00:00 2001 From: Matthias Kellner <62180584+bananenpampe@users.noreply.github.com> Date: Wed, 15 Oct 2025 17:44:35 +0200 Subject: [PATCH 9/9] Add pkg-smoke test environment to tox.ini Added a new test environment for package smoke testing. --- tox.ini | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/tox.ini b/tox.ini index b43161f..ff85925 100644 --- a/tox.ini +++ b/tox.ini @@ -50,6 +50,15 @@ commands = twine check dist/*.tar.gz dist/*.whl check-manifest {toxinidir} +[testenv:pkg-smoke] +description = Install the built wheel (no deps) and sanity-check imports +deps = + pip +skip_install = true +commands = + python -m pip install --no-deps dist/*.whl + python -c "import shiftml, importlib.metadata as m; print('ok', m.version('shiftml'))" + [testenv:format] description = Abuse tox to do actual formatting on all files. package = skip @@ -63,6 +72,7 @@ commands = isort src tests + [testenv:docs] description = Invoke sphinx-build to build the HTML docs deps =