Fix gh-actions (#2)

* Fix gh-actions

* Fix CI for macos-latest (cross-compile fails)

* Add versioneer

* Remove debug info in default builds

* Add release scripts

* Fix sprintf compiler warning

* Cleanup CI scripts

.gitattributes

@@ -0,0 +1 @@
+libmcphase/_version.py export-subst

.github/workflows/build_python.yml

@@ -23,27 +23,42 @@ jobs:
   build_and_test:
     strategy:
       matrix:
-        os: [ubuntu-latest, windows-latest, macos-latest]
+        os: [ubuntu-latest, windows-latest, macos-13, macos-14]
     name: Build and test, ${{ matrix.os }}
     runs-on: ${{ matrix.os }}
     steps:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
+      - uses: mamba-org/setup-micromamba@v1
+        with:
+          cache-downloads: true
       - name: Build wheels
-        uses: pypa/cibuildwheel@v2
+        run: |
+          $MAMBA_EXE create -n cibuildwheel python=3.12
+          eval "$($MAMBA_EXE shell activate cibuildwheel)"
+          python -m pip install cibuildwheel
+          if [[ $OSTYPE == "darwin23" ]] || [[ $OSTYPE == "darwin22" ]]
+          then
+            # For some reason cibuildwheel on builds 3.9-3.12 arm64 on macos-latest
+            export CIBW_BUILD="cp39* cp310* cp311* cp312*"
+          fi
+          python -m cibuildwheel --output-dir wheelhouse
         env:
           CIBW_BUILD: "cp38-* cp39* cp310-* cp311-* cp312-*"
           CIBW_SKIP: "*musllinux* *win32* *i686*"
-          CIBW_ARCHS_MACOS: "x86_64 universal2 arm64"
+          CIBW_ARCHS_MACOS: "native"
           CIBW_BUILD_VERBOSITY: 1
-      - uses: mamba-org/setup-micromamba@v1
-        with:
-          cache-downloads: true
       - name: Install wheels and run test
         run: |
           # set -e makes sure the script fails if any command in the loop fails
           set -e
-          for pyver in 3.8 3.9 3.10 3.11 3.12
+          if [[ $OSTYPE == "darwin23" ]] || [[ $OSTYPE == "darwin22" ]]
+          then
+            export PYVERS="3.9 3.10 3.11 3.12"
+          else
+            export PYVERS="3.8 3.9 3.10 3.11 3.12"
+          fi
+          for pyver in $PYVERS
           do
             $MAMBA_EXE create -n py$pyver -c conda-forge python=$pyver numpy
             eval "$($MAMBA_EXE shell activate py$pyver)"
@@ -52,17 +67,20 @@ jobs:
             python -m unittest
             cd ..
           done
+      - name: Upload release wheels
+        if: |
+          contains(github.event.pull_request.title, 'RELEASE') &&
+          github.event.pull_request.merged
+        run: |
+          python -m pip install requests numpy
+          python release.py --notest --github --create_tag --token=${{ secrets.GH_TOKEN }}
       - uses: actions/upload-artifact@v4
+        if: |
+          ${{ github.event_name == 'pull_request' }} &&
+          contains(github.event.pull_request.labels.*.name, 'save_wheels')
         with:
           name: ${{ matrix.os }}_artifacts.zip
           path: wheelhouse/*
       #- name: Setup tmate
       #  if: ${{ failure() }}
       #  uses: mxschmitt/action-tmate@v3
-      #- name: Publish wheels to PyPI
-      #  if: ${{ github.event_name == 'release' }}
-      #  env:
-      #    TWINE_USERNAME: __token__
-      #    TWINE_PASSWORD: ${{ secrets.PYPI_PASSWORD }}
-      #  run: |
-      #    twine upload wheelhouse/*

.github/workflows/release.yml

@@ -0,0 +1,27 @@
+name: Release libmcphase on PyPI
+
+on:
+  workflow_dispatch:
+
+defaults:
+  run:
+    shell: bash -l {0}
+
+jobs:
+  create_release:
+    name: Creates a PyPI release
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+      - uses: actions/setup-python@v5
+      - name: Publish wheels to PyPI
+        env:
+          TWINE_USERNAME: __token__
+          TWINE_PASSWORD: ${{ secrets.PYPI_PASSWORD }}
+        run: |
+          python -m pip install --upgrade pip
+          python -m pip install twine requests numpy
+          python release.py --notest --pypi
+          twine upload twine_wheelhouse/*.whl

CHANGELOG.md

@@ -0,0 +1,32 @@
+### [v0.1.3](https://github.com/mducle/libmcphase/compare/v0.1.2...v0.1.3)
+
+Library / dependencies update
+
+* Update build system - now supports MacOS (Intel and ARM).
+* Cleans up some compiler warnings
+
+Example scripts (after installing with `pip install libmcphase`)
+
+```
+import libmcphase
+
+cfp = libmcphase.cf1ion('Pr3+', B20=0.1, B40=0.01, B60=0.001, B66=-0.02)
+V, E = cfp.eigensystem()
+print(E)
+```
+
+
+### [v0.1.2](https://github.com/mducle/libmcphase/compare/v0.1.0...v0.1.2)
+
+Pre-alpha release with only single-ion calculations of energy levels and some physical properties (magnetisation, susceptibility).
+
+Very little documentation.
+
+
+### [v0.1.0](https://github.com/mducle/libmcphase/compare/08c4a2e22b61c145b841ca531c7a11a3959d10fa...v0.1.0)
+
+Initial commit of libmcphase.
+
+* Reorganised McPhase code and changed directory structure.
+* Rewrite of `cf1ion` module to remove old Fabi code and use 3j/6j symbols.
+* Python interface using Pybind11.

CITATION.cff

@@ -0,0 +1,19 @@
+cff-version: "1.1.0"
+message: "If you have used libmcphase in your research, please cite it as below"
+abstract: "libmcphase is Python library for calculating magnetic properties of rare earth compounds"
+authors:
+  - family-names: "Rotter"
+    given-names: "Martin"
+  - family-names: "Le"
+    given-names: "Manh Duc"
+    orcid: "https://orcid.org/0000-0003-3012-6053"
+title: "libmcphase"
+version: "0.1.3"
+date-released: "2024-09-05"
+license: "GPL-3.0-only"
+repository: "https://github.com/mducle/libmcphase"
+url: "https://github.com/mducle/libmcphase"
+keywords:
+  - "Python"
+  - "Condensed Matter Physics"
+  - "Rare Earth Magnets"

libmcphase/__init__.py

@@ -1 +1,4 @@
 from .libmcphase import *
+
+from . import _version
+__version__ = _version.get_versions()['version']