Merge windows branch into skpkg-migration

.clang-format

@@ -0,0 +1,10 @@
+BasedOnStyle: Google
+
+IndentWidth: 2
+ContinuationIndentWidth: 2
+TabWidth: 2
+UseTab: Never
+
+ColumnLimit: 80
+
+SortIncludes: false

.github/scripts/configure-matrix.py

@@ -0,0 +1,55 @@
+"""Configure SCons and CxxTest for the CI matrix."""
+
+import json
+from pathlib import Path
+
+requirements = ["python"]
+for filename in ("build.txt", "conda.txt", "tests.txt"):
+    for line in (Path("requirements") / filename).read_text().splitlines():
+        spec = line.split("#", 1)[0].strip()
+        if spec and spec != "cxxtest":
+            requirements.append(spec)
+
+Path("build").mkdir(exist_ok=True)
+Path("build/matrix-environment.yml").write_text(
+    json.dumps(
+        {
+            "name": "test",
+            "channels": ["conda-forge"],
+            "dependencies": requirements,
+        },
+        indent=2,
+    )
+    + "\n"
+)
+
+Path("sconscript.local").write_text("""\
+Import('env')
+import os
+import sys
+
+prefix = os.environ['CONDA_PREFIX']
+cxxtest = Dir('#/build/cxxtest').abspath
+env.Replace(CXXTEST=os.path.join(cxxtest, 'bin', 'cxxtestgen'),
+            CXXTEST_INSTALL_DIR=cxxtest, CXXTEST_PYTHON=sys.executable)
+
+if env['PLATFORM'] == 'win32':
+    from SCons.Platform.win32 import exec_spawn
+
+    # The outer CI shell already activates conda and SCons configures MSVC.
+    # /D stops each compiler/test-generator child from repeating cmd AutoRun.
+    def spawn_without_autorun(sh, escape, cmd, args, child_env):
+        return exec_spawn([sh, '/D', '/C', escape(' '.join(args))], child_env)
+
+    env['SPAWN'] = spawn_without_autorun
+else:
+    env.Replace(CXX=os.environ.get('CXX', os.path.join(prefix, 'bin', 'c++')))
+    env.Prepend(CCFLAGS=['-isystem' + os.path.join(prefix, 'include')])
+    env.Append(LIBPATH=os.path.join(prefix, 'lib'))
+    env.Append(LINKFLAGS='-Wl,-rpath,' + os.path.join(prefix, 'lib'))
+    if env['PLATFORM'] == 'darwin':
+        sdk = os.environ.get('CONDA_BUILD_SYSROOT')
+        if sdk:
+            env.Append(CXXFLAGS=['-isysroot', sdk])
+            env.Append(LINKFLAGS=['-isysroot', sdk])
+""")

.github/workflows/matrix-and-codecov.yml

@@ -10,12 +10,102 @@ on:
       - published
   workflow_dispatch:
 
+concurrency:
+  group: matrix-${{ github.ref }}
+  cancel-in-progress: ${{ github.event_name != 'release' }}
+
 jobs:
   matrix-coverage:
-    uses: scikit-package/release-scripts/.github/workflows/_matrix-and-codecov-on-merge-to-main.yml@v0
-    with:
-      project: libdiffpy
-      c_extension: true
-      headless: false
-    secrets:
-      CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
+    name: C++ tests (${{ matrix.os }}, Python ${{ matrix.python-version }})
+    runs-on: ${{ matrix.os }}
+    timeout-minutes: 45
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, windows-latest, macos-latest, macos-15-intel]
+        python-version: ["3.12", "3.13", "3.14"]
+        include:
+          - os: ubuntu-latest
+            shell: bash -l {0}
+            build: coverage
+            jobs: 4
+          - os: windows-latest
+            shell: cmd /C CALL {0}
+            build: fast
+            jobs: 4
+          - os: macos-latest
+            shell: bash -l {0}
+            build: fast
+            jobs: 2
+          - os: macos-15-intel
+            shell: bash -l {0}
+            build: fast
+            jobs: 4
+    defaults:
+      run:
+        shell: ${{ matrix.shell }}
+
+    steps:
+      - name: Check out libdiffpy
+        uses: actions/checkout@v6
+        with:
+          fetch-depth: 0
+
+      - name: Fetch upstream release tags
+        run: git fetch --tags https://github.com/diffpy/libdiffpy.git
+
+      # CxxTest is header-only and its generator runs directly from source.
+      # The conda-forge package is not available on every matrix platform.
+      - name: Check out CxxTest 4.4
+        uses: actions/checkout@v6
+        with:
+          repository: CxxTest/cxxtest
+          ref: 191adddb3876ab389c0c856e1c03874bf70f8ee4
+          path: build/cxxtest
+
+      - name: Prepare C++ test configuration
+        shell: python {0}
+        run: |
+          import runpy
+          runpy.run_path('.github/scripts/configure-matrix.py')
+
+      - name: Create build environment
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          activate-environment: test
+          channels: conda-forge
+          conda-remove-defaults: "true"
+          auto-update-conda: false
+          auto-activate-base: false
+          python-version: ${{ matrix.python-version }}
+          environment-file: build/matrix-environment.yml
+          channel-priority: strict
+
+      - name: Build and run C++ tests
+        run: scons -j${{ matrix.jobs }} build=${{ matrix.build }} test
+
+      - name: Generate coverage report
+        if: runner.os == 'Linux' && matrix.python-version == '3.14'
+        run: >-
+          gcovr --gcov-executable "$CONDA_PREFIX/bin/gcov"
+          --root . --filter 'build/coverage-.*/diffpy/'
+          --xml coverage.xml
+
+      - name: Save coverage report
+        if: runner.os == 'Linux' && matrix.python-version == '3.14'
+        uses: actions/upload-artifact@v4
+        with:
+          name: coverage-report
+          path: coverage.xml
+          if-no-files-found: error
+
+      - name: Upload coverage to Codecov
+        # Fork push builds have no upstream Codecov token; keep their artifact.
+        if: >-
+          runner.os == 'Linux' && matrix.python-version == '3.14' &&
+          github.repository == 'diffpy/libdiffpy'
+        uses: codecov/codecov-action@v5
+        with:
+          files: coverage.xml
+          fail_ci_if_error: true
+          token: ${{ secrets.CODECOV_TOKEN }}

.github/workflows/tests-on-pr.yml

@@ -4,6 +4,10 @@ on:
   pull_request:
   workflow_dispatch:
 
+concurrency:
+  group: tests-on-pr-${{ github.event.pull_request.number || github.ref }}
+  cancel-in-progress: true
+
 jobs:
   tests-on-pr:
     runs-on: ubuntu-latest
@@ -23,7 +27,7 @@ jobs:
           activate-environment: test
           channels: conda-forge
           conda-remove-defaults: "true"
-          auto-update-conda: true
+          auto-update-conda: false
           auto-activate-base: false
 
       - name: Conda config
@@ -53,7 +57,7 @@ jobs:
       - name: Build and run C++ tests with coverage
         run: |
           "$CONDA_PREFIX/bin/c++" --version
-          scons build=coverage test
+          scons -j4 build=coverage test
 
       - name: Generate coverage report
         run: >-

.gitignore

@@ -115,3 +115,12 @@ target/
 
 # Ipython Notebook
 .ipynb_checkpoints
+
+# source distribution tarball
+libdiffpy-*.tar.gz
+
+# Windows build artifacts (MSVC)
+.vs/
+*.exp
+*.lib
+*.dll

.pre-commit-config.yaml

@@ -39,6 +39,12 @@ repos:
     hooks:
       - id: isort
         args: ["--profile", "black"]
+  - repo: https://github.com/pre-commit/mirrors-clang-format
+    rev: v20.1.6
+    hooks:
+      - id: clang-format
+        name: clang-format (C/C++)
+        files: \.(c|cpp|cc|cxx|h|hpp|hh)$
   - repo: https://github.com/pre-commit/pre-commit-hooks
     rev: v6.0.0
     hooks:

SConstruct

@@ -22,6 +22,8 @@ SCons construction environment can be customized in sconscript.local script.
 
 import os
 import platform
+from os.path import join as pjoin
+from SCons.Script import *
 
 def subdictionary(d, keyset):
     return dict(kv for kv in d.items() if kv[0] in keyset)
@@ -31,46 +33,82 @@ DefaultEnvironment(ENV=subdictionary(os.environ, '''
     PATH CPATH CPLUS_INCLUDE_PATH LIBRARY_PATH LD_RUN_PATH
     LD_LIBRARY_PATH DYLD_LIBRARY_PATH DYLD_FALLBACK_LIBRARY_PATH
     MACOSX_DEPLOYMENT_TARGET
+    HOME USERPROFILE HOMEDRIVE HOMEPATH APPDATA LOCALAPPDATA
     '''.split())
 )
 
 # Create construction environment
 env = DefaultEnvironment().Clone()
 
-# Variables definitions below work only with 0.98.1 or later.
+# Variables definitions below work only with 0.98.1 or later
 env.EnsureSConsVersion(0, 98, 1)
 
 # Customizable compile variables
 vars = Variables('sconsvars.py')
 
-vars.Add(PathVariable(
-    'prefix',
-    'installation prefix directory',
-    '/usr/local'))
-vars.Update(env)
+# Set PATHs
+if 'PREFIX' in os.environ:
+    vars.Add(PathVariable(
+        'prefix',
+        'installation prefix directory',
+        os.environ['PREFIX']))
+    vars.Update(env)
+elif 'CONDA_PREFIX' in os.environ:
+    vars.Add(PathVariable(
+        'prefix',
+        'installation prefix directory',
+        os.environ['CONDA_PREFIX']))
+    vars.Update(env)
+else:
+    vars.Add(PathVariable(
+        'prefix',
+        'installation prefix directory',
+        '/usr/local'))
+    vars.Update(env)
+
+if env['PLATFORM'] == "win32":
+    include_path = pjoin(env['prefix'], 'Library', 'include')
+    lib_path = pjoin(env['prefix'], 'Library', 'lib')
+    shared_path = pjoin(env['prefix'], 'Library', 'share')
+
+    # Windows programs started by SCons, such as python for cxxtestgen,
+    # fail without these system variables.
+    for k in ('SYSTEMROOT', 'SYSTEMDRIVE', 'COMSPEC', 'PATHEXT', 'TEMP', 'TMP'):
+        if k in os.environ:
+            env['ENV'][k] = os.environ[k]
+else:
+    include_path = pjoin(env['prefix'], 'include')
+    lib_path = pjoin(env['prefix'], 'lib')
+    shared_path = pjoin(env['prefix'], 'share')
+
 vars.Add(PathVariable(
     'libdir',
-    'installation directory for compiled library [prefix/lib]',
-    env['prefix'] + '/lib',
+    'installation directory for compiled programs',
+    lib_path,
     PathVariable.PathAccept))
 vars.Add(PathVariable(
     'includedir',
-    'installation directory for C++ header files [prefix/include]',
-    env['prefix'] + '/include',
+    'installation directory for C++ header files',
+    include_path,
     PathVariable.PathAccept))
 vars.Add(PathVariable(
     'datadir',
-    'installation directory for architecture independent data [prefix/share]',
-    env['prefix'] + '/share',
+    'installation directory for architecture independent data',
+    shared_path,
     PathVariable.PathAccept))
+
+env.AppendUnique(CPPPATH=[include_path])
+env.AppendUnique(LIBPATH=[lib_path])
+
+# Customizable build variables
 vars.Add(EnumVariable(
     'build',
     'compiler settings',
     'fast', allowed_values=('fast', 'debug', 'develop', 'coverage')))
 vars.Add(EnumVariable(
     'tool',
     'C++ compiler toolkit to be used',
-    'default', allowed_values=('default', 'intelc')))
+    'default', allowed_values=('default', 'clang', 'gcc', 'intelc')))
 vars.Add(BoolVariable(
     'enable_objcryst',
     'enable objcryst support, when installed', None))
@@ -83,10 +121,13 @@ vars.Add(
 vars.Add(BoolVariable(
     'test_installed',
     'build tests using the installed library.', False))
+
 vars.Update(env)
+
 env.Help(MY_SCONS_HELP % vars.GenerateHelpText(env))
 
 env['has_objcryst'] = None
+
 btags = [env['build'], platform.machine()]
 if env['profile']:  btags.append('profile')
 builddir = env.Dir('build/' + '-'.join(btags))

examples/testlib.cpp

@@ -4,16 +4,14 @@
 //      c++ testlib.cpp -ldiffpy
 //      ./a.out
 
-
 #include <iostream>
 #include <diffpy/srreal/ScatteringFactorTable.hpp>
 
-int main(int argc, char* argv[])
-{
-    using namespace diffpy::srreal;
-    ScatteringFactorTablePtr ntbl;
-    ntbl = ScatteringFactorTable::createByType("neutron");
-    ntbl->lookup("Pb");
-    std::cout << "Installation of libdiffpy shared library works!\n";
-    return 0;
+int main(int argc, char* argv[]) {
+  using namespace diffpy::srreal;
+  ScatteringFactorTablePtr ntbl;
+  ntbl = ScatteringFactorTable::createByType("neutron");
+  ntbl->lookup("Pb");
+  std::cout << "Installation of libdiffpy shared library works!\n";
+  return 0;
 }