Merge pull request #1 from Christopher-K-Long/dev

Pulling v1.1.1

Author: Christopher-K-Long

.github/workflows/publish-to-test-pypi.yml

@@ -10,7 +10,7 @@ jobs:
         CIBW_CONFIG_SETTINGS: '"cmake.define.NCTRL_FIXED_SIZES=OFF" "cmake.define.DIM_FIXED_SIZES=OFF"'
     strategy:
       matrix:
-        os: [ubuntu-latest, windows-latest, macos-13, macos-latest]
+        os: [ubuntu-latest, ubuntu-24.04-arm, windows-latest, windows-11-arm, macos-15-intel, macos-latest]
 
     steps:
     - uses: actions/checkout@v4
@@ -22,7 +22,7 @@ jobs:
       with:
         python-version: "3.x"
     - name: Install cibuildwheel
-      run: python -m pip install cibuildwheel==3.0.0
+      run: python -m pip install cibuildwheel==3.2.1
     - name: Build wheels
       run: python -m cibuildwheel --output-dir dist
     - uses: actions/upload-artifact@v4

.github/workflows/release-and-publish-to-pypi.yml

@@ -38,7 +38,7 @@ jobs:
         CIBW_CONFIG_SETTINGS: '"cmake.define.NCTRL_FIXED_SIZES=OFF" "cmake.define.DIM_FIXED_SIZES=OFF"'
     strategy:
       matrix:
-        os: [ubuntu-latest, windows-latest, macos-13, macos-latest]
+        os: [ubuntu-latest, ubuntu-24.04-arm, windows-latest, windows-11-arm, macos-15-intel, macos-latest]
 
     steps:
     - uses: actions/checkout@v4
@@ -50,7 +50,7 @@ jobs:
       with:
         python-version: "3.x"
     - name: Install cibuildwheel
-      run: python -m pip install cibuildwheel==3.0.0
+      run: python -m pip install cibuildwheel==3.2.1
     - name: Build wheels
       run: python -m cibuildwheel --output-dir dist
     - uses: actions/upload-artifact@v4

.github/workflows/test-python-package.yml

@@ -25,7 +25,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12", "3.13"]
+        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12", "3.13", "3.14"]
 
     steps:
     - uses: actions/checkout@v4

CITATION.cff

@@ -20,7 +20,7 @@ authors:
     affiliation: University of Cambridge
     orcid: 'https://orcid.org/0000-0001-7337-7245'
   - given-names: Normann
-    family-names: Metrig
+    family-names: Mertig
     affiliation: Hitachi Cambridge Laboratory
     orcid: 'https://orcid.org/0000-0003-3025-7141'
 repository-code: 'https://github.com/Christopher-K-Long/PySTE'
@@ -43,5 +43,5 @@ identifiers:
     type: doi
     value: "10.5281/zenodo.17116431"
 license: Apache-2.0
-version: 1.1.0
-date-released: '2025-09-13'
+version: 1.1.1
+date-released: '2025-10-19'

ChangeLog.md

@@ -1,5 +1,20 @@
 # [PySTE](README.md) Change Log
 
+## Release 1.1.1
+
+### Bug fixes
+- Fixed bug in which the [NumPy](https://numpy.org/) dependency was not version pinned to >= 1.21, < 3.
+
+### Continuous Integration (CI) updates
+- Added CI build support for Python 3.14
+- Updated host runner images after GitHub deprecated `macos-13`
+
+### Updated Metadata
+- Corrected author names
+- Added additional package classifiers
+- Added version pins to `README.md`
+- Corrected build from source instructions in `README.md`
+
 ## Release 1.1.0
 
 - Added `get_evolution()` to generate the unitary describing the systems evolution.

README.md

@@ -45,7 +45,9 @@ Currently, the pre-built wheels only include the dynamic evolvers. For the faste
 ### Requirements
 
 Requires:
-- [NumPy](https://numpy.org/)
+- [NumPy](https://numpy.org/) (>= 1.21, < 3)
+- [Suzuki-Trotter-Evolver](https://github.com/Christopher-K-Long/Suzuki-Trotter-Evolver) (== 1.1.0, packaged with PySTE)
+- [Eigen3](https://eigen.tuxfamily.org/) (== 3.4.90, packaged with PySTE)
 
 Note that [Suzuki-Trotter-Evolver](https://github.com/Christopher-K-Long/Suzuki-Trotter-Evolver) and [Eigen3](https://eigen.tuxfamily.org/) are packaged with PySTE and so do not need to be installed separately.
 
@@ -62,7 +64,7 @@ conda install -c conda-forge libstdcxx-ng
 
 - [toml](https://github.com/uiri/toml)
 - [PyYAML](https://pyyaml.org/)
-- [SciPy](https://scipy.org/)
+- [SciPy](https://scipy.org/) (== 1.*)
 
 #### Additional requirements for benchmarking
 
@@ -106,17 +108,17 @@ The maximum power when using ``--config-setting="cmake.define.DIM_FIXED_SIZES=PO
 - ``--config-setting="cmake.define.BASE_DIM=2"``\
 The base of the powers when using ``--config-setting="cmake.define.DIM_FIXED_SIZES=POWER"``. A positive integer, by default 2.
 
-
 For example,
 ```bash
-pip install py-ste \
+pip install --no-binary py-ste py-ste \
+--no-cache-dir \
 --config-setting="cmake.define.NCTRL_FIXED_SIZES=SINGLE" \
 --config-setting="cmake.define.NCTRL=2" \
 --config-setting="cmake.define.DIM_FIXED_SIZES=POWER" \
 --config-setting="cmake.define.MAX_POWER_DIM=3" \
 --verbose
 ```
-will build PySTE from source and optimises evolvers at compile time with 2 control Hamiltonians acting on a vector space of dimensions 2, 4, and 8. Increasing the number of optimised evolvers increases the compile time. The ``--verbose`` flag allows the progress of the build to be seen. This is useful as the builds can often take a long time.
+will build PySTE from source and optimises evolvers at compile time with 2 control Hamiltonians acting on a vector space of dimensions 2, 4, and 8. Increasing the number of optimised evolvers increases the compile time. The ``--no-binary py-ste`` flag instructs ``pip`` to build ``py-ste`` from source and the following ``py-ste`` instructs ``pip`` that ``py-ste`` is one of the packages to collect (indeed the only package). The ``--no-cache-dir`` flag ensures that a cached ``.whl`` file is not used instead and the package is actually built from source. Finally, the ``--verbose`` flag allows the progress of the build to be seen. This is useful as the builds can often take a long time.
 
 *Note building from source requires approximately 16GB of RAM.*
 
@@ -144,7 +146,7 @@ Source code can be found at: [https://github.com/Christopher-K-Long/PySTE](https
 
 ## Version and Changes
 
-The current version is [`1.1.0`](ChangeLog.md#release-110). Please see the [Change Log](ChangeLog.md) for more details. PySTE uses [semantic versioning](https://semver.org/).
+The current version is [`1.1.1`](ChangeLog.md#release-111). Please see the [Change Log](ChangeLog.md) for more details. PySTE uses [semantic versioning](https://semver.org/).
 
 ## Acknowledgements
 CKL would like to thank [Chris Hall](https://www.linkedin.com/in/chris-hall-1a15131) for useful discussions on the structure of the package.

benchmarks/requirements.txt

@@ -1,4 +1,4 @@
-py-ste == 1.1.0 # Version to be benchmarked
+py-ste == 1.1.1 # Version to be benchmarked
 
 pyperf
 matplotlib == 3.* # Macro version: "A release that we expect a large effort from our users to upgrade to." See https://matplotlib.org/devdocs/devel/release_guide.html

docs/requirements.txt

@@ -1,4 +1,4 @@
-py-ste == 1.1.0 # Version to be documented
+py-ste == 1.1.1 # Version to be documented
 
 furo
 cffconvert

docs/user_guide/running_tests.md

@@ -18,6 +18,7 @@ from the root directory of PySTE to execute the tests for your installed python
 
 To execute the tests with [pytest](https://docs.pytest.org) you will need to set up a python environment with PySTE and the packages in `texts/requirements.txt`. For example, you can run
 ```bash
+pip install pytest
 pip install ./
 pip install -r tests/requirements.txt
 ```

pyproject.toml

@@ -4,24 +4,38 @@ build-backend = "scikit_build_core.build"
 
 [project]
 name = "py-ste"
-version = "1.1.0"
+version = "1.1.1"
 authors = [
-  { name="Christopher_K._Long", email="ckl45@cam.ac.uk" },
+  { name="Christopher K. Long", email="ckl45@cam.ac.uk" },
+  { name="Crispin H. W. Barnes"},
+  { name="Normann Mertig"}
 ]
 maintainers = [
-  { name="Christopher_K._Long", email="ckl45@cam.ac.uk" },
+  { name="Christopher K. Long", email="ckl45@cam.ac.uk" },
 ]
 description = "A Python package for evolving unitaries and states under the Schrödinger equation using first-order Suzuki-Trotter and computing switching functions."
 keywords = ["evolver", "evolution", "suzuki", "trotter", "simulation", "intergrator", "integration", "unitary", "quantum"]
 readme = "README.md"
 requires-python = ">=3.8"
 classifiers = [
     "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Programming Language :: Python :: 3.13",
+    "Programming Language :: Python :: 3.14",
+    "Development Status :: 5 - Production/Stable",
+    "Intended Audience :: Science/Research",
+    "Natural Language :: English",
     "Operating System :: OS Independent",
+    "Topic :: Scientific/Engineering :: Physics",
+    "Topic :: Scientific/Engineering :: Quantum Computing"
 ]
 license = "Apache-2.0"
 license-files = ["LICEN[CS]E*"]
-dependencies = ["numpy"]
+dependencies = ["numpy >= 1.21, < 3"] # Major version change will likely indicate an ABI break. See https://numpy.org/doc/stable/dev/depending_on_numpy.html
 
 [project.urls]
 Homepage = "https://github.com/Christopher-K-Long/PySTE"