Test/metatensor v0.2.0

.github/workflows/ase-tests.yml

@@ -41,6 +41,19 @@ jobs:
           python -m pip install --upgrade pip
           python -m pip install tox coverage
 
+
+      - 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
+          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
+
       - name: run tests
         run: tox -e ase-tests
         env:

.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'

.github/workflows/docs.yml

@@ -32,6 +32,19 @@ jobs:
           python -m pip install tox
           sudo apt install doxygen
 
+
+      - 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
+          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
+
       - name: build documentation
         env:
           # Use the CPU only version of torch when building/running the code

.github/workflows/torch-tests.yml

@@ -68,6 +68,19 @@ jobs:
           python -m pip install --upgrade pip
           python -m pip install tox coverage
 
+
+      - 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
+          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
+
       - name: run tests
         run: tox -e lint,torch-tests,torch-tests-cxx,torch-install-tests-cxx,docs-tests
         env:

.github/workflows/torchsim-tests.yml

@@ -41,6 +41,19 @@ jobs:
           python -m pip install --upgrade pip
           python -m pip install tox coverage
 
+
+      - 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
+          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
+
       - name: run tests
         run: tox -e torchsim-tests
         env:

tox.ini

@@ -16,11 +16,14 @@ envlist =
 
 [testenv]
 passenv = *
+sitepackages = true
 setenv =
     # Do not use the user PYTHONPATH, tox is handling everything
     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"
@@ -40,8 +43,8 @@ testing_deps =
     pytest-cov
 
 metatensor_deps =
-    metatensor-torch >=0.8.0,<0.9
-    metatensor-operations >=0.4.0,<0.5
+    metatensor-torch >=0.8.0
+    metatensor-operations >=0.4.0
 
 
 ################################################################################