matscipy: Add version 1.2.0

.github/workflows/build-matscipy.yml

@@ -0,0 +1,126 @@
+# SPDX-FileCopyrightText: 2026 The RISE Project
+# SPDX-License-Identifier: MIT
+---
+# This workflow is based on the `build` job of
+# https://github.com/libAtoms/matscipy/blob/v1.2.0/.github/workflows/wheels.yml
+# and the `pytest` step of
+# https://github.com/libAtoms/matscipy/blob/v1.2.0/.github/workflows/tests.yml
+name: Build matscipy wheels (riscv64)
+
+on:
+  workflow_dispatch:
+    inputs:
+      version:
+        description: 'Version glob to (re)build; empty builds every version of docs/packages/matscipy.yaml not released yet'
+        required: false
+        default: ''
+  pull_request:
+    branches: [main]
+    paths:
+      - '.github/workflows/build-matscipy.yml'
+      - 'docs/packages/matscipy.yaml'
+      - 'patches/matscipy/**'
+  push:
+    branches: [main]
+    paths:
+      - '.github/workflows/build-matscipy.yml'
+      - 'docs/packages/matscipy.yaml'
+      - 'patches/matscipy/**'
+
+concurrency:
+  group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }}
+  cancel-in-progress: true
+
+permissions:
+  contents: read  # to fetch code (actions/checkout)
+
+jobs:
+  setup:
+    uses: $/.github/workflows/_setup.yml
+    with:
+      package: matscipy
+      version: ${{ inputs.version }}
+
+  build_wheels:
+    needs: [setup]
+    if: needs.setup.outputs.versions != '[]'
+    name: Build matscipy ${{ matrix.version }} ${{ matrix.python }}-manylinux_riscv64
+    runs-on: ubuntu-24.04-riscv
+    timeout-minutes: 180
+    strategy:
+      fail-fast: false
+      matrix:
+        version: ${{ fromJSON(needs.setup.outputs.versions) }}
+        python: ["cp312", "cp313", "cp314"]
+
+    env:
+      MATSCIPY_VERSION: ${{ matrix.version }}
+
+    steps:
+      - name: Checkout matscipy v${{ env.MATSCIPY_VERSION }}
+        uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1  # v7.0.1
+        with:
+          repository: libAtoms/matscipy
+          ref: v${{ env.MATSCIPY_VERSION }}
+          fetch-depth: 0
+          persist-credentials: false
+
+      - name: Checkout python-wheels
+        uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1  # v7.0.1
+        with:
+          path: python-wheels
+          persist-credentials: false
+
+      - name: Patch matscipy source
+        run: |
+          git apply python-wheels/patches/matscipy/${{ env.MATSCIPY_VERSION }}/*.patch
+          # meson-python reads the wheel version from `git describe` on this tree; a
+          # dirty tree gives "1.2.0.dirty", which packaging.version.Version rejects
+          # outright (InvalidVersion), failing the build before compilation even
+          # starts. Hide just the patched file from dirty-detection instead.
+          git update-index --skip-worktree matscipy/calculators/eam/io.py
+
+      - name: Build wheels
+        uses: pypa/cibuildwheel@1828c10ab37f080699c7b81cea34097c684a7074  # v4.2.0
+        with:
+          only: ${{ matrix.python }}-manylinux_riscv64
+        env:
+          CIBW_BUILD_FRONTEND: build
+          CIBW_BEFORE_BUILD: pip install meson meson-python ninja
+          CIBW_ENVIRONMENT: >-
+            PIP_EXTRA_INDEX_URL=https://pypi.riseproject.dev/simple/
+            PIP_ONLY_BINARY=numpy,scipy,matplotlib,contourpy,kiwisolver,pillow
+          # Upstream's wheel job only imports the extension; run its tests.yml suite instead.
+          # ase.constraints.UnitCellFilter (and friends), which this v1.2.0 tag's tests/
+          # still imports, was a @deprecated re-export from ase.filters through 3.26.0;
+          # 3.27.0 drops the re-export entirely (checked gitlab.com/ase/ase directly,
+          # tag by tag). matscipy's pyproject.toml floor (ase>=3.26.0) doesn't cap the
+          # other end, so an unconstrained resolve picks today's ase and breaks 29
+          # tests / errors on 12 modules. ase<3.27 is its own space-separated token
+          # here (no quote characters anywhere in this YAML scalar), resolved together
+          # with matscipy's own floor by the same `pip install` that installs the wheel.
+          CIBW_TEST_REQUIRES: pytest pytest-subtests pytest-timeout pytest-xdist sympy ase<3.27
+          CIBW_TEST_COMMAND: cd {project}/tests && pytest -v --durations=20 --timeout=600 -n auto
+
+      - uses: actions/upload-artifact@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a  # v7.0.1
+        with:
+          name: matscipy-${{ env.MATSCIPY_VERSION }}-${{ matrix.python }}-manylinux_riscv64
+          path: ./wheelhouse/*.whl
+          if-no-files-found: error
+
+  publish:
+    name: Publish matscipy ${{ matrix.version }}
+    needs: [setup, build_wheels]
+    if: needs.setup.outputs.versions != '[]'
+    strategy:
+      fail-fast: false
+      matrix:
+        version: ${{ fromJSON(needs.setup.outputs.versions) }}
+    permissions:
+      contents: write
+      pull-requests: write
+    uses: $/.github/workflows/_publish-wheel.yml
+    secrets:
+      app-private-key: ${{ secrets.RISEPROJECT_APP_PRIVATE_KEY }}
+    with:
+      artifact-pattern: matscipy-${{ matrix.version }}-*-manylinux_riscv64

docs/packages/matscipy.yaml

@@ -0,0 +1,5 @@
+package-name: matscipy
+source-code: https://github.com/libAtoms/matscipy
+license: LGPL-2.1-only
+versions:
+- version: 1.2.0

patches/matscipy/1.2.0/0001-eam-io-index-1-element-arrays-before-int-float.patch

@@ -0,0 +1,32 @@
+From 0000000000000000000000000000000000000000 Mon Sep 17 00:00:00 2001
+From: Ludovic Henry <git@ludovic.dev>
+Date: Thu, 01 Oct 2026 00:00:00 +0000
+Subject: [PATCH] eam/io: index 1-element arrays before int()/float()
+
+write_eam's "eam" (DYNAMO funcfl) branch calls int(atomic_numbers) and
+float(atomic_masses)/float(lattice_parameters) directly on the
+EAMParameters fields, which read_eam builds as 1-element numpy arrays
+(np.array((int(words[0]),), dtype=int), etc.), not scalars - the
+function's own "# FIXME: atomic numbers etc are now arrays, and not
+scalars" comment already says as much. NumPy 2.x turned the implicit
+conversion of a non-0-d array into a hard TypeError: "only
+0-dimensional arrays can be converted to Python scalars", so
+test_eam_io.py::test_eam_read_write's round-trip through this branch
+fails outright. Indexing [0] before the int()/float() calls is what
+the FIXME already describes as the fix.
+
+Upstream-Status: To upstream [not yet submitted; a NumPy-2.x correctness fix, not riscv64-specific]
+
+Signed-off-by: Ludovic Henry <git@ludovic.dev>
+---
+--- a/matscipy/calculators/eam/io.py
++++ b/matscipy/calculators/eam/io.py
+@@ -548,7 +548,7 @@
+         # parameters unpacked
+         # FIXME: atomic numbers etc are now arrays, and not scalars
+         crystal_structures_str = ' '.join(s for s in crystal_structures)
+-        atline = f"{int(atomic_numbers)} {float(atomic_masses)}  {float(lattice_parameters)} {crystal_structures_str}"
++        atline = f"{int(atomic_numbers[0])} {float(atomic_masses[0])}  {float(lattice_parameters[0])} {crystal_structures_str}"
+         parameterline = f'{int(Nrho)}\t{float(drho):.16e}\t{int(Nr)}\t{float(dr):.16e}\t{float(cutoff):.10e}'
+         potheader = f"# EAM potential from : # {source} \n {atline} \n {parameterline}"
+         # --- Writing new EAM alloy pot file --- #