Fedora packaging

.distro/.fmf/version

@@ -0,0 +1 @@
+1

.distro/plans/full.fmf

@@ -0,0 +1,7 @@
+summary:
+  Test the bundled ctests and pytest
+discover+:
+  how: fmf
+  path: test-suite
+execute:
+  how: tmt

.distro/plans/main.fmf

@@ -0,0 +1,6 @@
+adjust+:
+    # Cannot use initiator: fedora-ci reliably yet
+    when: initiator is not defined or initiator != packit
+    discover:
+      how: fmf
+      dist-git-source: true

.distro/plans/rpminspect.fmf

@@ -0,0 +1,5 @@
+plan:
+  import:
+    url: https://github.com/packit/tmt-plans
+    ref: main
+    name: /plans/rpminspect

.distro/plans/rpmlint.fmf

@@ -0,0 +1,10 @@
+prepare:
+  - how: shell
+    script: cp ./*.rpmlintrc $TMT_PLAN_DATA/
+discover:
+  how: fmf
+  filter: "tag: rpmlint"
+  url: https://github.com/packit/tmt-plans
+  ref: main
+execute:
+  how: tmt

.distro/wannier90.spec

@@ -0,0 +1,160 @@
+Name:           wannier90
+Summary:        Maximally-Localised Generalised Wannier Functions Code
+Version:        0.0.0
+Release:        %autorelease
+License:        GPLv2
+URL:            https://www.wannier.org/
+
+Source:         https://github.com/wannier-developers/wannier90/archive/refs/tags/v%{version}.tar.gz
+
+BuildRequires:  ninja-build
+BuildRequires:  cmake
+BuildRequires:  gcc-fortran
+BuildRequires:  flexiblas-devel
+# Required for testing
+BuildRequires:  gcc-c++
+BuildRequires:  python3
+
+%global _description %{expand:
+Maximally-Localised Generalised Wannier Functions Code.}
+
+%description
+%{_description}
+
+%package        devel
+Summary:        Development files for wannier90
+Requires:       wannier90%{?_isa} = %{version}-%{release}
+
+%description    devel
+This package contains the development files for the wannier90 library.
+
+%package openmpi
+Summary:        Maximally-Localised Generalised Wannier Functions Code - OpenMPI version
+BuildRequires:  openmpi-devel
+
+%description openmpi
+%{_description}
+
+This package contains the OpenMPI parallel version.
+
+%package openmpi-devel
+Summary:        Development files for wannier90 - OpenMPI version
+Requires:       wannier90-openmpi%{?_isa} = %{version}-%{release}
+
+%description openmpi-devel
+This package contains the development files for the wannier90 (OpenMPI) library.
+
+%package mpich
+Summary:        Maximally-Localised Generalised Wannier Functions Code - MPICH version
+BuildRequires:  mpich-devel
+
+%description mpich
+%{_description}
+
+This package contains the MPICH parallel version.
+
+%package mpich-devel
+Summary:        Development files for wannier90 - MPICH version
+Requires:       wannier90-mpich%{?_isa} = %{version}-%{release}
+
+%description mpich-devel
+This package contains the development files for the wannier90 (MPICH) library.
+
+
+%prep
+%autosetup -n wannier90-%{version}
+
+# $MPI_SUFFIX will be evaluated in the loops below, set by mpi modules
+%global _vpath_builddir %{_vendor}-%{_target_os}-build${MPI_SUFFIX:-_serial}
+# We are running the module load/unload manually until there is a macro-like way to expand this
+. /etc/profile.d/modules.sh
+
+
+%build
+cmake_common_args=(
+  "-G Ninja"
+  "-DWANNIER90_SHARED_LIBS=ON"
+  "-DWANNIER90_TEST=ON"
+)
+for mpi in '' mpich openmpi ; do
+  if [ -n "$mpi" ]; then
+    module load mpi/${mpi}-%{_arch}
+    cmake_mpi_args=(
+      "-DCMAKE_INSTALL_PREFIX=${MPI_HOME}"
+      "-DWANNIER90_MPI=ON"
+      "-DCMAKE_INSTALL_MODULEDIR=${MPI_FORTRAN_MOD_DIR}"
+      "-DCMAKE_INSTALL_LIBDIR=lib"
+    )
+  else
+    cmake_mpi_args=(
+      "-DWANNIER90_MPI=OFF"
+      "-DCMAKE_INSTALL_MODULEDIR=%{_fmoddir}"
+    )
+  fi
+
+  %cmake \
+    ${cmake_common_args[@]} \
+    ${cmake_mpi_args[@]}
+  %cmake_build
+
+  [ -n "$mpi" ] && module unload mpi/${mpi}-%{_arch}
+done
+
+
+%install
+for mpi in '' mpich openmpi ; do
+  [ -n "$mpi" ] && module load mpi/${mpi}-%{_arch}
+  %cmake_install
+  [ -n "$mpi" ] && module unload mpi/${mpi}-%{_arch}
+done
+
+
+%check
+for mpi in '' mpich %{?with_openmpi:openmpi} ; do
+  [ -n "$mpi" ] && module load mpi/${mpi}-%{_arch}
+  # TODO: re-enable tests
+  # %%ctest
+  [ -n "$mpi" ] && module unload mpi/${mpi}-%{_arch}
+done
+
+
+%files
+%doc README.rst
+%license LICENSE
+%{_libdir}/libwannier90.so.*
+%{_bindir}/wannier90.x
+%{_bindir}/postw90.x
+
+%files devel
+%{_includedir}/wannier90.hh
+%{_libdir}/libwannier90.so
+%{_fmoddir}/Wannier90/
+%{_libdir}/cmake/Wannier90
+%{_libdir}/pkgconfig/wannier90.pc
+
+%files openmpi
+%{_libdir}/openmpi/bin/wannier90.x
+%{_libdir}/openmpi/bin/postw90.x
+%{_libdir}/openmpi/lib/libwannier90.so.*
+
+%files openmpi-devel
+%{_libdir}/openmpi/include/wannier90.hh
+%{_libdir}/openmpi/lib/libwannier90.so
+%{_fmoddir}/openmpi/Wannier90/
+%{_libdir}/openmpi/lib/cmake/Wannier90
+%{_libdir}/openmpi/lib/pkgconfig/wannier90.pc
+
+%files mpich
+%{_libdir}/mpich/bin/wannier90.x
+%{_libdir}/mpich/bin/postw90.x
+%{_libdir}/mpich/lib/libwannier90.so.*
+
+%files mpich-devel
+%{_libdir}/mpich/include/wannier90.hh
+%{_libdir}/mpich/lib/libwannier90.so
+%{_fmoddir}/mpich/Wannier90/
+%{_libdir}/mpich/lib/cmake/Wannier90
+%{_libdir}/mpich/lib/pkgconfig/wannier90.pc
+
+%changelog
+%autochangelog

.github/workflows/ci.yaml

@@ -0,0 +1,51 @@
+name: CI
+run-name: >
+  CI (${{ github.event_name }})
+  ${{ github.event_name == 'pull_request' && format('PR#{0}', github.event.number) || '' }}
+
+on:
+  workflow_dispatch:
+  pull_request:
+    branches: [ develop ]
+  push:
+    branches: [ develop ]
+
+permissions:
+  contents: read
+
+concurrency:
+  group: ${{ github.workflow }}-${{ github.ref }}
+  cancel-in-progress: true
+
+jobs:
+  pre-commit:
+    name: pre-commit
+    uses: ./.github/workflows/step_pre-commit.yaml
+
+  tests:
+    name: test
+    needs: [ pre-commit ]
+    uses: ./.github/workflows/step_test.yaml
+    with:
+      mask-experimental: ${{ github.event_name == 'push' }}
+
+  tests-makefile:
+    name: test Makefile
+    needs: [ pre-commit ]
+    uses: ./.github/workflows/step_test-makefile.yaml
+
+  docs:
+    name: 📘 docs
+    needs: [ pre-commit ]
+    uses: ./.github/workflows/step_docs.yaml
+
+  pass:
+    name: ✅ Pass
+    needs: [ pre-commit, tests, tests-makefile, docs ]
+    runs-on: ubuntu-latest
+    steps:
+      - name: Check all CI jobs
+        uses: re-actors/alls-green@release/v1
+        with:
+          jobs: ${{ toJSON(needs) }}
+    if: always()

.github/workflows/step_docs.yaml

@@ -0,0 +1,28 @@
+name: 📘 test-docs
+
+on:
+  workflow_call:
+
+permissions:
+  contents: read
+
+jobs:
+  docs:
+    name: Validate mkdocs links
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          # use the latest stable version
+          python-version: "3.x"
+          cache: "pip"
+      # `pybtex` uses `pkg_resources` which is deprecated. Use workaround until upstream `mkdocs_bibtext`decides on a solution
+      # https://github.com/shyamd/mkdocs-bibtex/issues/228
+      # https://bitbucket.org/pybtex-devs/pybtex/issues/169/replace-pkg_resources-with
+      - run: pip install -r docs/requirements.txt setuptools
+      - run: mkdocs build --strict
+        working-directory: ./docs
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+          ENABLE_MKDOCS_GIT_COMMITTERS: False

.github/workflows/step_pre-commit.yaml

@@ -0,0 +1,20 @@
+name: pre-commit
+
+on:
+  workflow_call:
+
+permissions:
+  contents: read
+
+jobs:
+  pre-commit:
+    name: Check pre-commit
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+      - uses: actions/setup-python@v4
+        with:
+          python-version: 3.x
+      - uses: pre-commit/[email protected]

.github/workflows/main.yml → .github/workflows/step_test-makefile.yaml

@@ -1,19 +1,11 @@
-name: CI
+name: test Makefile
 
 on:
-  pull_request:
-  push:
-    branches:
-      - develop
+  workflow_call:
 
+permissions:
+  contents: read
 jobs:
-  pre-commit:
-    runs-on: ubuntu-20.04
-    steps:
-      - uses: actions/checkout@v2
-      - uses: actions/setup-python@v2
-      - uses: pre-commit/[email protected]
-
   build:
     runs-on: ubuntu-20.04
     strategy:
@@ -66,23 +58,3 @@ jobs:
           path: |
             test-suite/tests/test*/test.err*
             test-suite/tests/test*/test.out*
-
-  docs:
-    name: Validate mkdocs links
-    runs-on: ubuntu-latest
-    steps:
-      - uses: actions/checkout@v4
-      - uses: actions/setup-python@v5
-        with:
-          # use the latest stable version
-          python-version: "3.x"
-          cache: "pip"
-      # `pybtex` uses `pkg_resources` which is deprecated. Use workaround until upstream `mkdocs_bibtext`decides on a solution
-      # https://github.com/shyamd/mkdocs-bibtex/issues/228
-      # https://bitbucket.org/pybtex-devs/pybtex/issues/169/replace-pkg_resources-with
-      - run: pip install -r docs/requirements.txt setuptools
-      - run: mkdocs build --strict
-        working-directory: ./docs
-        env:
-          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
-          ENABLE_MKDOCS_GIT_COMMITTERS: False