merge v4 into master: release 4.0.2

.cla/version1/CLA.md

@@ -0,0 +1,7 @@
+# Contributor License Agreement
+
+Thank you for your interest in contributing to the open-source Wannier90 project (“The Project”). The Project consists of the codes, documentation, examples and other materials that are within the wannier-developers organization on Github (URL: https://github.com/wannier-developers) and the repositories therein.
+
+By contributing to The Project, you agree to fully delegate to the Wannier Developers Group the authority to determine the way in which The Project, or individual parts of The Project, and their derivatives, are licensed (which, in future, may be different to the current licenses).
+
+By accepting your contribution to The Project, the Wannier Developers Group commits to act within the spirit of the key aim of maximizing the widespread adoption of The Project.

.cla/version1/signatures.json

@@ -0,0 +1,124 @@
+{
+  "signedContributors": [
+    {
+      "name": "qiaojunfeng",
+      "id": 22841309,
+      "comment_id": 4068938910,
+      "created_at": "2026-03-16T16:22:54Z",
+      "repoId": 61329351,
+      "pullRequestNo": 597
+    },
+    {
+      "name": "JeromeCCP9",
+      "id": 65367597,
+      "comment_id": 4068964626,
+      "created_at": "2026-03-16T16:27:00Z",
+      "repoId": 61329351,
+      "pullRequestNo": 597
+    },
+    {
+      "name": "elinscott",
+      "id": 24315023,
+      "comment_id": 4089840485,
+      "created_at": "2026-03-19T12:36:49Z",
+      "repoId": 61329351,
+      "pullRequestNo": 595
+    },
+    {
+      "name": "LecrisUT",
+      "id": 25577083,
+      "comment_id": 4090666743,
+      "created_at": "2026-03-19T14:47:07Z",
+      "repoId": 61329351,
+      "pullRequestNo": 602
+    },
+    {
+      "name": "giovannipizzi",
+      "id": 16132028,
+      "comment_id": 4128829775,
+      "created_at": "2026-03-25T18:28:30Z",
+      "repoId": 61329351,
+      "pullRequestNo": 598
+    },
+    {
+      "name": "the-hampel",
+      "id": 21337117,
+      "comment_id": 4133568495,
+      "created_at": "2026-03-26T10:48:35Z",
+      "repoId": 61329351,
+      "pullRequestNo": 612
+    },
+    {
+      "name": "jryates",
+      "id": 19984219,
+      "comment_id": 4134042858,
+      "created_at": "2026-03-26T11:58:51Z",
+      "repoId": 61329351,
+      "pullRequestNo": 615
+    },
+    {
+      "name": "mostofi",
+      "id": 5786138,
+      "comment_id": 4137147005,
+      "created_at": "2026-03-26T18:09:47Z",
+      "repoId": 61329351,
+      "pullRequestNo": 618
+    },
+    {
+      "name": "henriquemiranda",
+      "id": 5531862,
+      "comment_id": 4144004504,
+      "created_at": "2026-03-27T17:01:33Z",
+      "repoId": 61329351,
+      "pullRequestNo": 623
+    },
+    {
+      "name": "manxkim",
+      "id": 46290811,
+      "comment_id": 4273830433,
+      "created_at": "2026-04-18T13:58:23Z",
+      "repoId": 61329351,
+      "pullRequestNo": 635
+    },
+    {
+      "name": "jaemolihm",
+      "id": 32537613,
+      "comment_id": 4346680048,
+      "created_at": "2026-04-29T18:57:11Z",
+      "repoId": 61329351,
+      "pullRequestNo": 636
+    },
+    {
+      "name": "DBJochym",
+      "id": 48559834,
+      "comment_id": 4354317991,
+      "created_at": "2026-04-30T16:36:14Z",
+      "repoId": 61329351,
+      "pullRequestNo": 640
+    },
+    {
+      "name": "krystophny",
+      "id": 149655,
+      "comment_id": 4685216902,
+      "created_at": "2026-06-11T21:23:41Z",
+      "repoId": 61329351,
+      "pullRequestNo": 644
+    },
+    {
+      "name": "ye-luo",
+      "id": 1454251,
+      "comment_id": 4998521881,
+      "created_at": "2026-07-17T02:53:56Z",
+      "repoId": 61329351,
+      "pullRequestNo": 652
+    },
+    {
+      "name": "jimustafa",
+      "id": 4108888,
+      "comment_id": 5017264297,
+      "created_at": "2026-07-19T20:28:43Z",
+      "repoId": 61329351,
+      "pullRequestNo": 653
+    }
+  ]
+}

.codecov.yml

@@ -7,5 +7,3 @@ coverage:
       default:
         target: 60%
         threshold: 0.5%
-
-

.distro/.fmf/version

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

.distro/plans/full.fmf

@@ -0,0 +1,6 @@
+summary: Test the bundled ctests
+discover+:
+  how: fmf
+  path: test-suite
+execute:
+  how: tmt

.distro/plans/main.fmf

@@ -0,0 +1,9 @@
+discover:
+  how: fmf
+
+adjust+:
+    # Cannot use initiator: fedora-ci reliably yet
+    when: initiator is not defined or initiator != packit
+    discover+:
+      dist-git-source: true
+      dist-git-extract: wannier90-*/

.distro/wannier90.spec

@@ -0,0 +1,159 @@
+Name:           wannier90
+Summary:        Maximally-Localised Generalised Wannier Functions Code
+Version:        0.0.0
+Release:        %autorelease
+License:        LGPL-2.1-or-later
+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/${mpi}-%{_arch}
+  %ctest
+  [ -n "$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

.gitattributes

@@ -1,5 +1,8 @@
-test-suite/* linguist-vendored
-# Add here files that should not be added to the distribution 
+test-suite/** linguist-vendored
+test-suite/tools/** linguist-vendored=false
+examples/**/UNK* linguist-vendored
+
+# Add here files that should not be added to the distribution
 # (via git archive)
 .gitignore export-ignore
 /utility/w90pov/**/*.xsf.gz export-ignore

.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()