# PySTE
A Python package for evolving unitaries and states under the Schrödinger equation using first-order Suzuki-Trotter and computing switching functions.
[](https://github.com/Christopher-K-Long/PySTE/actions/workflows/test-python-package.yml)
PySTE stands for Python Suzuki-Trotter-Evolver and is a Python interface to the C++ header-only library [https://github.com/Christopher-K-Long/Suzuki-Trotter-Evolver](https://github.com/Christopher-K-Long/Suzuki-Trotter-Evolver).
While PySTE has limited functionality in comparison to more fleshed out quantum simulation packages such as [QuTiP](https://qutip.org), it is faster at some tasks:
More detailed benchmarks can be found here: [https://PySTE.readthedocs.io/en/latest/benchmarks/index.html](https://PySTE.readthedocs.io/en/latest/benchmarks/index.html)
## Installation
PySTE can be installed as follows:
```bash
pip install py-ste
```
However, the package should be imported as:
```python
import py_ste
```
### Support
Current support:
| | macOS Intel | macOS Apple Silicon | Windows 64bit | Windows 32bit | Windows Arm64 | manylinux<br/>musllinux x86_64 | Other Linux |
|--------------------|-----|-----|-----|------|-----|-----|-----|
| CPython 3.8 | ✅ | ✅ | ✅ | ✅ | Build from source | ✅ | Build from source |
| CPython 3.9 | ✅ | ✅ | ✅ | ✅ | Build from source | ✅ | Build from source |
| CPython 3.10 | ✅ | ✅ | ✅ | ✅ | Build from source | ✅ | Build from source |
| CPython 3.11 | ✅ | ✅ | ✅ | ✅ | Build from source | ✅ | Build from source |
| CPython 3.12 | ✅ | ✅ | ✅ | ✅ | Build from source | ✅ | Build from source |
| CPython 3.13 | ✅ | ✅ | ✅ | ✅ | Build from source | ✅ | Build from source |
Currently, the pre-built wheels only include the dynamic evolvers. For the faster static evolvers please build from source.
### Requirements
Requires:
- [NumPy](https://numpy.org/)
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.
If on Linux and using a conda environment you may encounter an error
```
version `GLIBCXX_...' not found
```
to fix this you also need to execute:
```bash
conda install -c conda-forge libstdcxx-ng
```
#### Additional requirements for testing
- [toml](https://github.com/uiri/toml)
- [PyYAML](https://pyyaml.org/)
- [SciPy](https://scipy.org/)
#### Additional requirements for benchmarking
- [pyperf](https://github.com/psf/pyperf)
- [Matplotlib](https://matplotlib.org/)
- [pandas](https://pandas.pydata.org/)
- [QuTiP](https://qutip.org/)
- [Cython](https://cython.org/)
- [Setuptools](https://setuptools.pypa.io/)
- [filelock](https://github.com/tox-dev/filelock)
### Build from source
There are several flags that can be passed which will rebuild PySTE from source using various optimisations. The flags are:
- ``--config-setting="cmake.define.NCTRL_FIXED_SIZES=RANGE"``\
Defines the strategy used to compile evolvers with a fixed number of controls. The options are:
- ``OFF``: There will only be evolvers with a dynamic number of controls.
- ``SINGLE``: There will only be a single evolver with a fixed number of controls specified by ``--config-setting="cmake.define.NCTRL=..."``.
- ``RANGE`` (**default option**): There will be evolvers with a fixed number of controls in the range $[1,$ ``MAX_NCTRL``$]$ where ``MAX_NCTRL`` can be set with ``--config-setting="cmake.define.MAX_NCTRL=..."``
- ``POWER``: The evolvers with a fixed number of controls will have a number of controls given by powers in the range $[1,$ ``MAX_POWER_NCTRL``$]$ of the base ``BASE_NCTRL`` where ``MAX_POWER_NCTRL`` can be set with ``--config-setting="cmake.define.MAX_POWER_NCTRL=..."`` and ``BASE_NCTRL`` with ``--config-setting="cmake.define.BASE_NCTRL=..."``
- ``--config-setting="cmake.define.NCTRL=1"``\
The number of controls when using ``--config-setting="cmake.define.NCTRL_FIXED_SIZES=SINGLE"``. A positive integer, by default 1.
- ``--config-setting="cmake.define.MAX_NCTRL=14"``\
The maximum number of controls when using ``--config-setting="cmake.define.NCTRL_FIXED_SIZES=RANGE"``. A positive integer, by default 14.
- ``--config-setting="cmake.define.MAX_POWER_NCTRL=3"``\
The maximum power when using ``--config-setting="cmake.define.NCTRL_FIXED_SIZES=POWER"``. A positive integer, by default 3.
- ``--config-setting="cmake.define.BASE_NCTRL=2"``\
The base of the powers when using ``--config-setting="cmake.define.NCTRL_FIXED_SIZES=POWER"``. A positive integer, by default 2.
- ``--config-setting="cmake.define.DIM_FIXED_SIZES=RANGE"``\
Defines the strategy used to compile evolvers with a fixed vector space dimension. The options are:
- ``OFF``: There will only be evolvers with a dynamic vector space dimension.
- ``SINGLE``: There will only be a single evolver with a fixed vector space dimension specified by ``--config-setting="cmake.define.DIM=..."``.
- ``RANGE`` (**default option**): There will be evolvers with a fixed vector space dimension in the range $[1,$ ``MAX_DIM``$]$ where ``MAX_DIM`` can be set with ``--config-setting="cmake.define.MAX_DIM=..."``
- ``POWER``: The evolvers with a fixed vector space dimension will have a vector space dimension given by powers in the range $[1,$ ``MAX_POWER_DIM``$]$ of the base ``BASE_DIM`` where ``MAX_POWER_DIM`` can be set with ``--config-setting="cmake.define.MAX_POWER_DIM=..."`` and ``BASE_DIM`` with ``--config-setting="cmake.define.BASE_DIM=..."``
- ``--config-setting="cmake.define.DIM=2"``\
The vector space dimension when using ``--config-setting="cmake.define.DIM_FIXED_SIZES=SINGLE"``. A positive integer, by default 2.
- ``--config-setting="cmake.define.MAX_DIM=16"``\
The maximum vector space dimension when using ``--config-setting="cmake.define.DIM_FIXED_SIZES=RANGE"``. A positive integer, by default 16.
- ``--config-setting="cmake.define.MAX_POWER_DIM=4"``\
The maximum power when using ``--config-setting="cmake.define.DIM_FIXED_SIZES=POWER"``. A positive integer, by default 4.
- ``--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 \
--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.
*Note building from source requires approximately 16GB of RAM.*
## Cloning the repository
PySTE uses git submodules and so should be cloned with the flag `--recurse-submodules` as follows:
```bash
git clone --recurse-submodules https://github.com/Christopher-K-Long/PySTE
```
Alternatively, you can clone the repository normally and then initialise the submodules as follows
```bash
git clone https://github.com/Christopher-K-Long/PySTE
git submodule update --init --recursive
```
## Documentation
Documentation including worked examples can be found at: [https://PySTE.readthedocs.io](https://PySTE.readthedocs.io)
## Source Code
Source code can be found at: [https://github.com/Christopher-K-Long/PySTE](https://github.com/Christopher-K-Long/PySTE)
## 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/).
## 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.
Raw data
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"description": "# PySTE\nA Python package for evolving unitaries and states under the Schr\u00f6dinger equation using first-order Suzuki-Trotter and computing switching functions.\n\n[](https://github.com/Christopher-K-Long/PySTE/actions/workflows/test-python-package.yml)\n\nPySTE stands for Python Suzuki-Trotter-Evolver and is a Python interface to the C++ header-only library [https://github.com/Christopher-K-Long/Suzuki-Trotter-Evolver](https://github.com/Christopher-K-Long/Suzuki-Trotter-Evolver).\n\nWhile PySTE has limited functionality in comparison to more fleshed out quantum simulation packages such as [QuTiP](https://qutip.org), it is faster at some tasks:\n\n\n\nMore detailed benchmarks can be found here: [https://PySTE.readthedocs.io/en/latest/benchmarks/index.html](https://PySTE.readthedocs.io/en/latest/benchmarks/index.html)\n\n## Installation\n\nPySTE can be installed as follows:\n\n```bash\npip install py-ste\n```\n\nHowever, the package should be imported as:\n\n```python\nimport py_ste\n```\n\n### Support\n\nCurrent support:\n\n| \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0| macOS Intel | macOS Apple Silicon | Windows 64bit | Windows 32bit | Windows Arm64 | manylinux<br/>musllinux x86_64 | Other Linux |\n|--------------------|-----|-----|-----|------|-----|-----|-----|\n| CPython 3.8 \u00a0 \u00a0 \u00a0 \u00a0| \u2705 | \u2705 \u00a0| \u2705 \u00a0| \u2705 \u00a0| Build from source | \u2705 | Build from source |\n| CPython 3.9 \u00a0 \u00a0 \u00a0 \u00a0| \u2705 | \u2705 \u00a0| \u2705 \u00a0| \u2705 \u00a0| Build from source | \u2705 | Build from source |\n| CPython 3.10 \u00a0 \u00a0 \u00a0 | \u2705 | \u2705 \u00a0| \u2705 \u00a0| \u2705 \u00a0| Build from source | \u2705 | Build from source |\n| CPython 3.11 \u00a0 \u00a0 \u00a0 | \u2705 | \u2705 \u00a0| \u2705 \u00a0| \u2705 \u00a0| Build from source | \u2705 | Build from source |\n| CPython 3.12 \u00a0 \u00a0 \u00a0 | \u2705 | \u2705 \u00a0| \u2705 \u00a0| \u2705 \u00a0| Build from source | \u2705 | Build from source |\n| CPython 3.13 \u00a0 \u00a0 \u00a0 | \u2705 | \u2705 \u00a0| \u2705 \u00a0| \u2705 \u00a0| Build from source | \u2705 | Build from source |\n\nCurrently, the pre-built wheels only include the dynamic evolvers. For the faster static evolvers please build from source.\n\n### Requirements\n\nRequires:\n- [NumPy](https://numpy.org/)\n\nNote 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.\n\nIf on Linux and using a conda environment you may encounter an error\n```\nversion `GLIBCXX_...' not found\n```\nto fix this you also need to execute:\n```bash\nconda install -c conda-forge libstdcxx-ng\n```\n\n#### Additional requirements for testing\n\n- [toml](https://github.com/uiri/toml)\n- [PyYAML](https://pyyaml.org/)\n- [SciPy](https://scipy.org/)\n\n#### Additional requirements for benchmarking\n\n- [pyperf](https://github.com/psf/pyperf)\n- [Matplotlib](https://matplotlib.org/)\n- [pandas](https://pandas.pydata.org/)\n- [QuTiP](https://qutip.org/)\n- [Cython](https://cython.org/)\n- [Setuptools](https://setuptools.pypa.io/)\n- [filelock](https://github.com/tox-dev/filelock)\n\n### Build from source\n\nThere are several flags that can be passed which will rebuild PySTE from source using various optimisations. The flags are:\n- ``--config-setting=\"cmake.define.NCTRL_FIXED_SIZES=RANGE\"``\\\nDefines the strategy used to compile evolvers with a fixed number of controls. The options are:\n - ``OFF``: There will only be evolvers with a dynamic number of controls.\n - ``SINGLE``: There will only be a single evolver with a fixed number of controls specified by ``--config-setting=\"cmake.define.NCTRL=...\"``.\n - ``RANGE`` (**default option**): There will be evolvers with a fixed number of controls in the range $[1,$ ``MAX_NCTRL``$]$ where ``MAX_NCTRL`` can be set with ``--config-setting=\"cmake.define.MAX_NCTRL=...\"``\n - ``POWER``: The evolvers with a fixed number of controls will have a number of controls given by powers in the range $[1,$ ``MAX_POWER_NCTRL``$]$ of the base ``BASE_NCTRL`` where ``MAX_POWER_NCTRL`` can be set with ``--config-setting=\"cmake.define.MAX_POWER_NCTRL=...\"`` and ``BASE_NCTRL`` with ``--config-setting=\"cmake.define.BASE_NCTRL=...\"``\n- ``--config-setting=\"cmake.define.NCTRL=1\"``\\\nThe number of controls when using ``--config-setting=\"cmake.define.NCTRL_FIXED_SIZES=SINGLE\"``. A positive integer, by default 1.\n- ``--config-setting=\"cmake.define.MAX_NCTRL=14\"``\\\nThe maximum number of controls when using ``--config-setting=\"cmake.define.NCTRL_FIXED_SIZES=RANGE\"``. A positive integer, by default 14.\n- ``--config-setting=\"cmake.define.MAX_POWER_NCTRL=3\"``\\\nThe maximum power when using ``--config-setting=\"cmake.define.NCTRL_FIXED_SIZES=POWER\"``. A positive integer, by default 3.\n- ``--config-setting=\"cmake.define.BASE_NCTRL=2\"``\\\nThe base of the powers when using ``--config-setting=\"cmake.define.NCTRL_FIXED_SIZES=POWER\"``. A positive integer, by default 2.\n- ``--config-setting=\"cmake.define.DIM_FIXED_SIZES=RANGE\"``\\\nDefines the strategy used to compile evolvers with a fixed vector space dimension. The options are:\n - ``OFF``: There will only be evolvers with a dynamic vector space dimension.\n - ``SINGLE``: There will only be a single evolver with a fixed vector space dimension specified by ``--config-setting=\"cmake.define.DIM=...\"``.\n - ``RANGE`` (**default option**): There will be evolvers with a fixed vector space dimension in the range $[1,$ ``MAX_DIM``$]$ where ``MAX_DIM`` can be set with ``--config-setting=\"cmake.define.MAX_DIM=...\"``\n - ``POWER``: The evolvers with a fixed vector space dimension will have a vector space dimension given by powers in the range $[1,$ ``MAX_POWER_DIM``$]$ of the base ``BASE_DIM`` where ``MAX_POWER_DIM`` can be set with ``--config-setting=\"cmake.define.MAX_POWER_DIM=...\"`` and ``BASE_DIM`` with ``--config-setting=\"cmake.define.BASE_DIM=...\"``\n- ``--config-setting=\"cmake.define.DIM=2\"``\\\nThe vector space dimension when using ``--config-setting=\"cmake.define.DIM_FIXED_SIZES=SINGLE\"``. A positive integer, by default 2.\n- ``--config-setting=\"cmake.define.MAX_DIM=16\"``\\\nThe maximum vector space dimension when using ``--config-setting=\"cmake.define.DIM_FIXED_SIZES=RANGE\"``. A positive integer, by default 16.\n- ``--config-setting=\"cmake.define.MAX_POWER_DIM=4\"``\\\nThe maximum power when using ``--config-setting=\"cmake.define.DIM_FIXED_SIZES=POWER\"``. A positive integer, by default 4.\n- ``--config-setting=\"cmake.define.BASE_DIM=2\"``\\\nThe base of the powers when using ``--config-setting=\"cmake.define.DIM_FIXED_SIZES=POWER\"``. A positive integer, by default 2.\n\n\nFor example,\n```bash\npip install py-ste \\\n--config-setting=\"cmake.define.NCTRL_FIXED_SIZES=SINGLE\" \\\n--config-setting=\"cmake.define.NCTRL=2\" \\\n--config-setting=\"cmake.define.DIM_FIXED_SIZES=POWER\" \\\n--config-setting=\"cmake.define.MAX_POWER_DIM=3\" \\\n--verbose\n```\nwill 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.\n\n*Note building from source requires approximately 16GB of RAM.*\n\n## Cloning the repository\n\nPySTE uses git submodules and so should be cloned with the flag `--recurse-submodules` as follows:\n\n```bash\ngit clone --recurse-submodules https://github.com/Christopher-K-Long/PySTE\n```\n\nAlternatively, you can clone the repository normally and then initialise the submodules as follows\n```bash\ngit clone https://github.com/Christopher-K-Long/PySTE\ngit submodule update --init --recursive\n```\n\n## Documentation\n\nDocumentation including worked examples can be found at: [https://PySTE.readthedocs.io](https://PySTE.readthedocs.io)\n\n## Source Code\n\nSource code can be found at: [https://github.com/Christopher-K-Long/PySTE](https://github.com/Christopher-K-Long/PySTE)\n\n## Version and Changes\n\nThe 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/).\n\n## Acknowledgements\nCKL would like to thank [Chris Hall](https://www.linkedin.com/in/chris-hall-1a15131) for useful discussions on the structure of the package.",
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