wavepacket 0.1.0__py3-none-any.whl

wavepacket/typing/data_types.py

@@ -0,0 +1,32 @@
+from typing import Callable, TypeAlias
+
+import numpy as np
+import numpy.typing as npt
+
+RealData: TypeAlias = npt.NDArray[np.float64]
+"""
+Type for real-valued input or output data.
+"""
+
+ComplexData: TypeAlias = npt.NDArray[np.float64] | npt.NDArray[np.complex128]
+"""
+Type for complex-valued input or output data.
+
+Note that all client places should be able to consume real-valued data as well.
+"""
+
+Generator: TypeAlias = Callable[[RealData], ComplexData]
+"""
+A callable that transforms an real-valued input into complex-valued output.
+
+Typical applications are transformations from grids or a time series, for
+example for creating initial wave functions or potentials.
+"""
+
+RealGenerator: TypeAlias = Callable[[RealData], RealData]
+"""
+Similar to `Generator`, but outputs real-value data.
+
+This is meant for cases where we deliberately want to constrain
+the values.
+"""

wavepacket-0.1.0.dist-info/METADATA

@@ -0,0 +1,111 @@
+Metadata-Version: 2.4
+Name: wavepacket
+Version: 0.1.0
+Summary: A package for the propagation of quantum-mechanical wave functions.
+Author: Ulf Lorenz
+Requires-Python: >=3.12
+Description-Content-Type: text/x-rst
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Physics
+License-File: LICENSE
+Requires-Dist: numpy >= 2.1.3
+Requires-Dist: scipy >= 1.14.1
+Requires-Dist: matplotlib >= 3.10 ; extra == "demos"
+Requires-Dist: sphinx >= 8.1.3 ; extra == "doc"
+Requires-Dist: sphinx-autoapi >= 3.4.0 ; extra == "doc"
+Requires-Dist: numpydoc >= 1.8.0 ; extra == "doc"
+Requires-Dist: myst-nb >= 1.2 ; extra == "doc"
+Requires-Dist: sphinx-rtd-theme >= 3.0.2 ; extra == "doc"
+Requires-Dist: pytest >= 8.3 ; extra == "test"
+Project-URL: Home, https://github.com/ulflor/wavepacket
+Provides-Extra: demos
+Provides-Extra: doc
+Provides-Extra: test
+
+Description
+-----------
+
+Wavepacket is a Python package to define and simulate small
+quantum systems. Or, more technically, it allows you to numerically
+solve Schrödinger and Liouville-von-Neumann equations for
+distinguishable particles.
+
+The full documentation can be found under https://wavepacket.readthedocs.io.
+
+There are many different quantum systems and consequently approaches
+to solve them. Here we focus on a particular niche:
+
+- Wavepacket solves the differential equations directly. This simplifies
+  the maths, but limits the system size to few degrees of freedom.
+  If you want to deal with larger systems, look out for MCTDH.
+- Wavepacket uses the DVR approximation heavily. This allows you to
+  directly define your potentials as functions of real-space coordinates
+  instead of setting up opaque operator matrices.
+  The latter approach is simpler an more concise if you are only
+  interested in harmonic oscillators or qubits, though.
+- Wavepacket is a Python-only package relying chiefly on numpy.
+  This is slower than natively implemented code, but you gain
+  great tooling support, for example matplotlib, Jupyter notebooks or
+  integrated documentation.
+- Most of the code can handle both wave functions and density operators.
+  This allows you to convert a closed system into an open
+  system with minimal fuss.
+
+For example use cases, we have been using various precursors of this
+package for simulating small molecular systems and for teaching.
+Besides examples shipped with this package, see
+https://sourceforge.net/p/wavepacket/wiki/Demos.Main for more applications.
+
+The project is currently a first iteration to flesh out everything. Once
+0.1 is released, I plan to quickly translate the existing C++ code from
+a precursor project and reach a stable state. More can be found on the
+project homepage https://github.com/ulflor/wavepacket
+
+
+Support
+-------
+
+If you lack a feature that you would like to have, open an issue at
+`our issue tracker <https://github.com/ulflor/wavepacket/issues>`_.
+Depending on the complexity of the feature, this will lead to an immediate,
+rapid, or prioritized implementation.
+
+
+Contribution
+------------
+
+I currently lack a formal procedure for new contributors, but you are
+very welcome to contribute to the project. If you do not know what to
+do, feel free to contact one of the developers; there is enough work for
+multiple developers, it is just not documented yet.
+
+
+History
+-------
+
+The original version of Wavepacket was written in Matlab and is still
+maintained under https://sourceforge.net/p/wavepacket/matlab. It is stable,
+battle-tested and works.
+
+However, Matlab is pretty expensive, so not all interested users had
+access to it. Also, the project's architecture did not support some
+advanced use cases without digging deep into the code. Finally,
+C++11 had just come out and looked cool, so I started a
+reimplementation in C++ around 2013, adding Python bindings as an
+afterthought. The C++ project will be superseded by this Python package, but
+can be found under https://sourceforge.net/p/wavepacket/cpp.
+
+This worked really well. However, deploying C++ code is difficult.
+In particular, there was no cheap route towards building a "good"
+Python package, or towards easily building a Windows version.
+Also, the underlying tensor library was slowly
+getting fewer and fewer commits over the years, so I am currently
+moving to a Python-only package. 
+The Python version is slower by a factor of two to three compared
+to C++-backed code. This is, however, often cancelled by a
+parallelization of the tensor operations, and the tooling is better by orders
+of magnitude.
+

wavepacket-0.1.0.dist-info/RECORD

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wavepacket-0.1.0.dist-info/WHEEL

@@ -0,0 +1,4 @@
+Wheel-Version: 1.0
+Generator: flit 3.12.0
+Root-Is-Purelib: true
+Tag: py3-none-any

wavepacket-0.1.0.dist-info/licenses/LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2024 Ulf Lorenz
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.