From 4b248c701f195624757ae55d964b90e969cfddae Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Mon, 6 Apr 2026 05:12:52 +0200 Subject: [PATCH 01/15] test: swap metatensor deps to labels-values-array-clean branch for v0.2.0 compat testing --- tox.ini | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tox.ini b/tox.ini index 2071f5a4..e3d640f5 100644 --- a/tox.ini +++ b/tox.ini @@ -40,8 +40,8 @@ testing_deps = pytest-cov metatensor_deps = - metatensor-torch >=0.8.0,<0.9 - metatensor-operations >=0.4.0,<0.5 + metatensor-torch @ git+https://github.com/HaoZeke/metatensor.git@labels-values-array-clean#subdirectory=python/metatensor_torch + metatensor-operations @ git+https://github.com/HaoZeke/metatensor.git@labels-values-array-clean#subdirectory=python/metatensor_operations ################################################################################ From 0d5a772d99827e967d429221d9130a411b86c553 Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Mon, 6 Apr 2026 05:36:24 +0200 Subject: [PATCH 02/15] fix: escape # in tox.ini git URLs to prevent comment stripping --- tox.ini | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tox.ini b/tox.ini index e3d640f5..d4db8707 100644 --- a/tox.ini +++ b/tox.ini @@ -40,8 +40,8 @@ testing_deps = pytest-cov metatensor_deps = - metatensor-torch @ git+https://github.com/HaoZeke/metatensor.git@labels-values-array-clean#subdirectory=python/metatensor_torch - metatensor-operations @ git+https://github.com/HaoZeke/metatensor.git@labels-values-array-clean#subdirectory=python/metatensor_operations + metatensor-torch @ git+https://github.com/HaoZeke/metatensor.git@labels-values-array-clean\#subdirectory=python/metatensor_torch + metatensor-operations @ git+https://github.com/HaoZeke/metatensor.git@labels-values-array-clean\#subdirectory=python/metatensor_operations ################################################################################ From e613c41368ecc29ec6c5621c5395085238fde9ec Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Wed, 8 Apr 2026 12:11:05 +0200 Subject: [PATCH 03/15] fix: set METATENSOR_NO_LOCAL_DEPS=1 to prevent file:// URL conflicts in pip --- tox.ini | 2 ++ 1 file changed, 2 insertions(+) diff --git a/tox.ini b/tox.ini index d4db8707..cd94e930 100644 --- a/tox.ini +++ b/tox.ini @@ -21,6 +21,8 @@ setenv = PYTHONPATH= # store code coverage in a per-env file, so different envs don't override each other COVERAGE_FILE={env_dir}/.coverage + # Prevent metatensor setup.py from using file:// local deps (conflicts with git URLs) + METATENSOR_NO_LOCAL_DEPS=1 package = skip lint_folders = "{toxinidir}/python" "{toxinidir}/setup.py" From 164090d68106e6cfbb41be99ee864c15abe36f89 Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Wed, 8 Apr 2026 12:41:29 +0200 Subject: [PATCH 04/15] fix: remove backslash escaping from tox.ini git URLs --- tox.ini | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tox.ini b/tox.ini index cd94e930..da8c906d 100644 --- a/tox.ini +++ b/tox.ini @@ -42,8 +42,8 @@ testing_deps = pytest-cov metatensor_deps = - metatensor-torch @ git+https://github.com/HaoZeke/metatensor.git@labels-values-array-clean\#subdirectory=python/metatensor_torch - metatensor-operations @ git+https://github.com/HaoZeke/metatensor.git@labels-values-array-clean\#subdirectory=python/metatensor_operations + metatensor-torch @ git+https://github.com/HaoZeke/metatensor.git@labels-values-array-clean#subdirectory=python/metatensor_torch + metatensor-operations @ git+https://github.com/HaoZeke/metatensor.git@labels-values-array-clean#subdirectory=python/metatensor_operations ################################################################################ From 90c5926909a60bee60c5fac570da5f864c4fde9f Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Wed, 8 Apr 2026 13:00:41 +0200 Subject: [PATCH 05/15] fix: CI clones metatensor branch locally, reverts tox.ini to loose version pins --- .github/workflows/ase-tests.yml | 10 ++++++++++ .github/workflows/build-wheels.yml | 3 ++- .github/workflows/docs.yml | 10 ++++++++++ .github/workflows/torch-tests.yml | 10 ++++++++++ .github/workflows/torchsim-tests.yml | 10 ++++++++++ tox.ini | 4 ++-- 6 files changed, 44 insertions(+), 3 deletions(-) diff --git a/.github/workflows/ase-tests.yml b/.github/workflows/ase-tests.yml index fb2d6173..8e75fda9 100644 --- a/.github/workflows/ase-tests.yml +++ b/.github/workflows/ase-tests.yml @@ -41,6 +41,16 @@ jobs: python -m pip install --upgrade pip python -m pip install tox coverage + + - name: install metatensor from labels-values-array-clean branch + run: | + git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git /tmp/metatensor-v020 + METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_core + METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_operations + METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_torch + env: + PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu + - name: run tests run: tox -e ase-tests env: diff --git a/.github/workflows/build-wheels.yml b/.github/workflows/build-wheels.yml index 75a96242..76ec3771 100644 --- a/.github/workflows/build-wheels.yml +++ b/.github/workflows/build-wheels.yml @@ -3,7 +3,8 @@ name: Build Python wheels on: push: tags: ["*"] - pull_request: + # Disabled for test/metatensor-v0.2.0: packaging requires released metatensor + # pull_request: paths: # build wheels in PR if this file changed - '.github/workflows/build-wheels.yml' diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 939d6636..87989b6f 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -32,6 +32,16 @@ jobs: python -m pip install tox sudo apt install doxygen + + - name: install metatensor from labels-values-array-clean branch + run: | + git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git /tmp/metatensor-v020 + METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_core + METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_operations + METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_torch + env: + PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu + - name: build documentation env: # Use the CPU only version of torch when building/running the code diff --git a/.github/workflows/torch-tests.yml b/.github/workflows/torch-tests.yml index 0f1a9fc8..761ea50b 100644 --- a/.github/workflows/torch-tests.yml +++ b/.github/workflows/torch-tests.yml @@ -68,6 +68,16 @@ jobs: python -m pip install --upgrade pip python -m pip install tox coverage + + - name: install metatensor from labels-values-array-clean branch + run: | + git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git /tmp/metatensor-v020 + METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_core + METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_operations + METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_torch + env: + PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu + - name: run tests run: tox -e lint,torch-tests,torch-tests-cxx,torch-install-tests-cxx,docs-tests env: diff --git a/.github/workflows/torchsim-tests.yml b/.github/workflows/torchsim-tests.yml index c794ab20..8a0bbbad 100644 --- a/.github/workflows/torchsim-tests.yml +++ b/.github/workflows/torchsim-tests.yml @@ -41,6 +41,16 @@ jobs: python -m pip install --upgrade pip python -m pip install tox coverage + + - name: install metatensor from labels-values-array-clean branch + run: | + git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git /tmp/metatensor-v020 + METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_core + METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_operations + METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_torch + env: + PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu + - name: run tests run: tox -e torchsim-tests env: diff --git a/tox.ini b/tox.ini index da8c906d..96cbb984 100644 --- a/tox.ini +++ b/tox.ini @@ -42,8 +42,8 @@ testing_deps = pytest-cov metatensor_deps = - metatensor-torch @ git+https://github.com/HaoZeke/metatensor.git@labels-values-array-clean#subdirectory=python/metatensor_torch - metatensor-operations @ git+https://github.com/HaoZeke/metatensor.git@labels-values-array-clean#subdirectory=python/metatensor_operations + metatensor-torch >=0.8.0 + metatensor-operations >=0.4.0 ################################################################################ From a2f96f81f4b1d75968b8fda474498d8c2460b617 Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Wed, 8 Apr 2026 13:29:02 +0200 Subject: [PATCH 06/15] fix: don't pre-install metatensor-torch (C++ build broken on branch, tox gets it from PyPI) --- .github/workflows/ase-tests.yml | 1 - .github/workflows/docs.yml | 1 - .github/workflows/torch-tests.yml | 1 - .github/workflows/torchsim-tests.yml | 1 - 4 files changed, 4 deletions(-) diff --git a/.github/workflows/ase-tests.yml b/.github/workflows/ase-tests.yml index 8e75fda9..303606df 100644 --- a/.github/workflows/ase-tests.yml +++ b/.github/workflows/ase-tests.yml @@ -47,7 +47,6 @@ jobs: git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git /tmp/metatensor-v020 METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_operations - METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 87989b6f..50ca98aa 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -38,7 +38,6 @@ jobs: git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git /tmp/metatensor-v020 METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_operations - METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/torch-tests.yml b/.github/workflows/torch-tests.yml index 761ea50b..d3692060 100644 --- a/.github/workflows/torch-tests.yml +++ b/.github/workflows/torch-tests.yml @@ -74,7 +74,6 @@ jobs: git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git /tmp/metatensor-v020 METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_operations - METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/torchsim-tests.yml b/.github/workflows/torchsim-tests.yml index 8a0bbbad..c26051a4 100644 --- a/.github/workflows/torchsim-tests.yml +++ b/.github/workflows/torchsim-tests.yml @@ -47,7 +47,6 @@ jobs: git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git /tmp/metatensor-v020 METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_operations - METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu From e0c2a2bec3cb44a46c6a98de2b381e3a2c34941d Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Wed, 8 Apr 2026 13:42:54 +0200 Subject: [PATCH 07/15] fix: sitepackages=true, runner.temp for Windows, loose version pins --- .github/workflows/ase-tests.yml | 6 +++--- .github/workflows/docs.yml | 6 +++--- .github/workflows/torch-tests.yml | 6 +++--- .github/workflows/torchsim-tests.yml | 6 +++--- tox.ini | 1 + 5 files changed, 13 insertions(+), 12 deletions(-) diff --git a/.github/workflows/ase-tests.yml b/.github/workflows/ase-tests.yml index 303606df..359f3887 100644 --- a/.github/workflows/ase-tests.yml +++ b/.github/workflows/ase-tests.yml @@ -44,9 +44,9 @@ jobs: - name: install metatensor from labels-values-array-clean branch run: | - git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git /tmp/metatensor-v020 - METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_core - METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_operations + git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 + METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_core + METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_operations env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 50ca98aa..a92c056f 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -35,9 +35,9 @@ jobs: - name: install metatensor from labels-values-array-clean branch run: | - git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git /tmp/metatensor-v020 - METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_core - METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_operations + git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 + METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_core + METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_operations env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/torch-tests.yml b/.github/workflows/torch-tests.yml index d3692060..63f9567d 100644 --- a/.github/workflows/torch-tests.yml +++ b/.github/workflows/torch-tests.yml @@ -71,9 +71,9 @@ jobs: - name: install metatensor from labels-values-array-clean branch run: | - git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git /tmp/metatensor-v020 - METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_core - METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_operations + git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 + METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_core + METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_operations env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/torchsim-tests.yml b/.github/workflows/torchsim-tests.yml index c26051a4..fa2fb7db 100644 --- a/.github/workflows/torchsim-tests.yml +++ b/.github/workflows/torchsim-tests.yml @@ -44,9 +44,9 @@ jobs: - name: install metatensor from labels-values-array-clean branch run: | - git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git /tmp/metatensor-v020 - METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_core - METATENSOR_NO_LOCAL_DEPS=1 pip install /tmp/metatensor-v020/python/metatensor_operations + git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 + METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_core + METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_operations env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/tox.ini b/tox.ini index 96cbb984..c7e49685 100644 --- a/tox.ini +++ b/tox.ini @@ -16,6 +16,7 @@ envlist = [testenv] passenv = * +sitepackages = true setenv = # Do not use the user PYTHONPATH, tox is handling everything PYTHONPATH= From 63431445fa554fece9595ca54b985ded0c55498f Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Wed, 8 Apr 2026 15:40:29 +0200 Subject: [PATCH 08/15] fix: disable CI jobs needing metatensor-torch C++ (branch has build errors) --- .github/workflows/ase-tests.yml | 1 + .github/workflows/docs.yml | 1 + .github/workflows/torch-tests.yml | 1 + .github/workflows/torchsim-tests.yml | 1 + 4 files changed, 4 insertions(+) diff --git a/.github/workflows/ase-tests.yml b/.github/workflows/ase-tests.yml index 359f3887..c4422922 100644 --- a/.github/workflows/ase-tests.yml +++ b/.github/workflows/ase-tests.yml @@ -12,6 +12,7 @@ concurrency: jobs: tests: + if: false runs-on: ubuntu-24.04 name: tests steps: diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index a92c056f..2ef022da 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -16,6 +16,7 @@ permissions: jobs: build-and-publish: + if: false runs-on: ubuntu-24.04 steps: - uses: actions/checkout@v6 diff --git a/.github/workflows/torch-tests.yml b/.github/workflows/torch-tests.yml index 63f9567d..08200643 100644 --- a/.github/workflows/torch-tests.yml +++ b/.github/workflows/torch-tests.yml @@ -12,6 +12,7 @@ concurrency: jobs: tests: + if: false runs-on: ${{ matrix.os }} name: ${{ matrix.os }} / Python ${{ matrix.python-version }} / Torch ${{ matrix.torch-version }} strategy: diff --git a/.github/workflows/torchsim-tests.yml b/.github/workflows/torchsim-tests.yml index fa2fb7db..a545d3a9 100644 --- a/.github/workflows/torchsim-tests.yml +++ b/.github/workflows/torchsim-tests.yml @@ -12,6 +12,7 @@ concurrency: jobs: tests: + if: false runs-on: ubuntu-24.04 name: tests steps: From 6d93e9d460ba2db8be121c40bf1c12d3a5abdfd1 Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Wed, 8 Apr 2026 16:19:44 +0200 Subject: [PATCH 09/15] fix: restore all CI jobs, install metatensor-torch from PyPI with --no-deps The dev metatensor-core 0.2.0.dev violates metatensor-torch's <0.2 pin in PEP 440 specifier matching (pre-releases excluded by default). Fix: install metatensor-torch with --no-deps to skip the version check. The PyPI wheel (0.8.5) is ABI-compatible with the dev core. --- .github/workflows/ase-tests.yml | 3 ++- .github/workflows/docs.yml | 3 ++- .github/workflows/torch-tests.yml | 3 ++- .github/workflows/torchsim-tests.yml | 3 ++- 4 files changed, 8 insertions(+), 4 deletions(-) diff --git a/.github/workflows/ase-tests.yml b/.github/workflows/ase-tests.yml index c4422922..b16317d2 100644 --- a/.github/workflows/ase-tests.yml +++ b/.github/workflows/ase-tests.yml @@ -12,7 +12,6 @@ concurrency: jobs: tests: - if: false runs-on: ubuntu-24.04 name: tests steps: @@ -48,6 +47,8 @@ jobs: git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_operations + METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_learn + pip install --no-deps metatensor-torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 2ef022da..81400583 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -16,7 +16,6 @@ permissions: jobs: build-and-publish: - if: false runs-on: ubuntu-24.04 steps: - uses: actions/checkout@v6 @@ -39,6 +38,8 @@ jobs: git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_operations + METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_learn + pip install --no-deps metatensor-torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/torch-tests.yml b/.github/workflows/torch-tests.yml index 08200643..135fcc20 100644 --- a/.github/workflows/torch-tests.yml +++ b/.github/workflows/torch-tests.yml @@ -12,7 +12,6 @@ concurrency: jobs: tests: - if: false runs-on: ${{ matrix.os }} name: ${{ matrix.os }} / Python ${{ matrix.python-version }} / Torch ${{ matrix.torch-version }} strategy: @@ -75,6 +74,8 @@ jobs: git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_operations + METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_learn + pip install --no-deps metatensor-torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/torchsim-tests.yml b/.github/workflows/torchsim-tests.yml index a545d3a9..8065fb7d 100644 --- a/.github/workflows/torchsim-tests.yml +++ b/.github/workflows/torchsim-tests.yml @@ -12,7 +12,6 @@ concurrency: jobs: tests: - if: false runs-on: ubuntu-24.04 name: tests steps: @@ -48,6 +47,8 @@ jobs: git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_operations + METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_learn + pip install --no-deps metatensor-torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu From 0a62224b632f38d5356a766b791a13004969125f Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Wed, 8 Apr 2026 16:47:49 +0200 Subject: [PATCH 10/15] fix: install all metatensor packages from branch clone (including torch) --- .github/workflows/ase-tests.yml | 8 ++++---- .github/workflows/docs.yml | 8 ++++---- .github/workflows/torch-tests.yml | 8 ++++---- .github/workflows/torchsim-tests.yml | 8 ++++---- 4 files changed, 16 insertions(+), 16 deletions(-) diff --git a/.github/workflows/ase-tests.yml b/.github/workflows/ase-tests.yml index b16317d2..f3741df8 100644 --- a/.github/workflows/ase-tests.yml +++ b/.github/workflows/ase-tests.yml @@ -45,10 +45,10 @@ jobs: - name: install metatensor from labels-values-array-clean branch run: | git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 - METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_core - METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_operations - METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_learn - pip install --no-deps metatensor-torch + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_core + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_operations + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_learn + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 81400583..f9a9b886 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -36,10 +36,10 @@ jobs: - name: install metatensor from labels-values-array-clean branch run: | git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 - METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_core - METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_operations - METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_learn - pip install --no-deps metatensor-torch + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_core + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_operations + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_learn + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/torch-tests.yml b/.github/workflows/torch-tests.yml index 135fcc20..efa34182 100644 --- a/.github/workflows/torch-tests.yml +++ b/.github/workflows/torch-tests.yml @@ -72,10 +72,10 @@ jobs: - name: install metatensor from labels-values-array-clean branch run: | git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 - METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_core - METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_operations - METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_learn - pip install --no-deps metatensor-torch + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_core + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_operations + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_learn + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/torchsim-tests.yml b/.github/workflows/torchsim-tests.yml index 8065fb7d..985baed2 100644 --- a/.github/workflows/torchsim-tests.yml +++ b/.github/workflows/torchsim-tests.yml @@ -45,10 +45,10 @@ jobs: - name: install metatensor from labels-values-array-clean branch run: | git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 - METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_core - METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_operations - METATENSOR_NO_LOCAL_DEPS=1 pip install ${{ runner.temp }}/metatensor-v020/python/metatensor_learn - pip install --no-deps metatensor-torch + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_core + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_operations + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_learn + METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu From 8c66bd8ee8e0d7f41df9fa065e031ca895fe00be Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Wed, 8 Apr 2026 17:08:22 +0200 Subject: [PATCH 11/15] fix: add setuptools to CI pre-install for --no-build-isolation --- .github/workflows/ase-tests.yml | 1 + .github/workflows/docs.yml | 1 + .github/workflows/torch-tests.yml | 1 + .github/workflows/torchsim-tests.yml | 1 + 4 files changed, 4 insertions(+) diff --git a/.github/workflows/ase-tests.yml b/.github/workflows/ase-tests.yml index f3741df8..6e16f144 100644 --- a/.github/workflows/ase-tests.yml +++ b/.github/workflows/ase-tests.yml @@ -44,6 +44,7 @@ jobs: - name: install metatensor from labels-values-array-clean branch run: | + pip install setuptools cmake packaging wheel git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_operations diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index f9a9b886..ad1ec001 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -35,6 +35,7 @@ jobs: - name: install metatensor from labels-values-array-clean branch run: | + pip install setuptools cmake packaging wheel git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_operations diff --git a/.github/workflows/torch-tests.yml b/.github/workflows/torch-tests.yml index efa34182..75405bc3 100644 --- a/.github/workflows/torch-tests.yml +++ b/.github/workflows/torch-tests.yml @@ -71,6 +71,7 @@ jobs: - name: install metatensor from labels-values-array-clean branch run: | + pip install setuptools cmake packaging wheel git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_operations diff --git a/.github/workflows/torchsim-tests.yml b/.github/workflows/torchsim-tests.yml index 985baed2..027f5ee2 100644 --- a/.github/workflows/torchsim-tests.yml +++ b/.github/workflows/torchsim-tests.yml @@ -44,6 +44,7 @@ jobs: - name: install metatensor from labels-values-array-clean branch run: | + pip install setuptools cmake packaging wheel git clone --depth 1 --branch labels-values-array-clean https://github.com/HaoZeke/metatensor.git ${{ runner.temp }}/metatensor-v020 METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_operations From e6d27dcf3bf56643e59d31379bbb25000e39d8c3 Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Wed, 8 Apr 2026 17:34:30 +0200 Subject: [PATCH 12/15] fix: install torch before metatensor-torch in CI pre-install --- .github/workflows/ase-tests.yml | 1 + .github/workflows/docs.yml | 1 + .github/workflows/torch-tests.yml | 1 + .github/workflows/torchsim-tests.yml | 1 + 4 files changed, 4 insertions(+) diff --git a/.github/workflows/ase-tests.yml b/.github/workflows/ase-tests.yml index 6e16f144..3b1b6406 100644 --- a/.github/workflows/ase-tests.yml +++ b/.github/workflows/ase-tests.yml @@ -49,6 +49,7 @@ jobs: METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_operations METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_learn + pip install torch METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index ad1ec001..326d9295 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -40,6 +40,7 @@ jobs: METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_operations METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_learn + pip install torch METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/torch-tests.yml b/.github/workflows/torch-tests.yml index 75405bc3..5fb6cdbf 100644 --- a/.github/workflows/torch-tests.yml +++ b/.github/workflows/torch-tests.yml @@ -76,6 +76,7 @@ jobs: METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_operations METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_learn + pip install torch METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu diff --git a/.github/workflows/torchsim-tests.yml b/.github/workflows/torchsim-tests.yml index 027f5ee2..3c64dcb5 100644 --- a/.github/workflows/torchsim-tests.yml +++ b/.github/workflows/torchsim-tests.yml @@ -49,6 +49,7 @@ jobs: METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_core METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_operations METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_learn + pip install torch METATENSOR_NO_LOCAL_DEPS=1 pip install --no-build-isolation ${{ runner.temp }}/metatensor-v020/python/metatensor_torch env: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu From d06f8314628954a2aff5ee87bcdcf5601d1ac7bb Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Wed, 8 Apr 2026 18:56:27 +0200 Subject: [PATCH 13/15] ci: retrigger with metatensor cmake version fix From 09643532925ab98302381819cc702895e3d09994 Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Wed, 8 Apr 2026 19:38:34 +0200 Subject: [PATCH 14/15] ci: retrigger with metatensor cmake version config fix (3fe0ae5c) From 16da814d866c9d5c9990e7f5bb98be4317964fc5 Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Wed, 8 Apr 2026 19:55:28 +0200 Subject: [PATCH 15/15] ci: retrigger