lcmodel-wrapper 0.1.2__tar.gz → 0.3.0__tar.gz

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Files changed (34) hide show
  1. lcmodel_wrapper-0.3.0/LICENSE +202 -0
  2. lcmodel_wrapper-0.3.0/LICENSE.lcmodel +39 -0
  3. lcmodel_wrapper-0.3.0/MANIFEST.in +4 -0
  4. lcmodel_wrapper-0.3.0/NOTICE +24 -0
  5. lcmodel_wrapper-0.3.0/PKG-INFO +170 -0
  6. lcmodel_wrapper-0.3.0/README.md +147 -0
  7. lcmodel_wrapper-0.3.0/lcmodel_wrapper/__init__.py +31 -0
  8. lcmodel_wrapper-0.3.0/lcmodel_wrapper/_version.py +4 -0
  9. lcmodel_wrapper-0.3.0/lcmodel_wrapper/basis.py +100 -0
  10. lcmodel_wrapper-0.3.0/lcmodel_wrapper/binaries.py +749 -0
  11. lcmodel_wrapper-0.3.0/lcmodel_wrapper/container.py +163 -0
  12. lcmodel_wrapper-0.3.0/lcmodel_wrapper/control.py +120 -0
  13. lcmodel_wrapper-0.3.0/lcmodel_wrapper/convert.py +364 -0
  14. lcmodel_wrapper-0.3.0/lcmodel_wrapper/coord.py +136 -0
  15. lcmodel_wrapper-0.3.0/lcmodel_wrapper/core.py +424 -0
  16. lcmodel_wrapper-0.3.0/lcmodel_wrapper/io.py +334 -0
  17. lcmodel_wrapper-0.3.0/lcmodel_wrapper.egg-info/PKG-INFO +170 -0
  18. lcmodel_wrapper-0.3.0/lcmodel_wrapper.egg-info/SOURCES.txt +33 -0
  19. lcmodel_wrapper-0.3.0/lcmodel_wrapper.egg-info/requires.txt +9 -0
  20. lcmodel_wrapper-0.3.0/pyproject.toml +42 -0
  21. lcmodel_wrapper-0.3.0/tests/test_binaries.py +470 -0
  22. lcmodel_wrapper-0.3.0/tests/test_lcm.py +92 -0
  23. lcmodel_wrapper-0.1.2/PKG-INFO +0 -62
  24. lcmodel_wrapper-0.1.2/README.md +0 -48
  25. lcmodel_wrapper-0.1.2/pyproject.toml +0 -31
  26. lcmodel_wrapper-0.1.2/src/lcmodel_wrapper/__init__.py +0 -1
  27. lcmodel_wrapper-0.1.2/src/lcmodel_wrapper/pylcmodel.py +0 -460
  28. lcmodel_wrapper-0.1.2/src/lcmodel_wrapper.egg-info/PKG-INFO +0 -62
  29. lcmodel_wrapper-0.1.2/src/lcmodel_wrapper.egg-info/SOURCES.txt +0 -10
  30. lcmodel_wrapper-0.1.2/src/lcmodel_wrapper.egg-info/requires.txt +0 -3
  31. lcmodel_wrapper-0.1.2/tests/test_lcm.py +0 -136
  32. {lcmodel_wrapper-0.1.2/src → lcmodel_wrapper-0.3.0}/lcmodel_wrapper.egg-info/dependency_links.txt +0 -0
  33. {lcmodel_wrapper-0.1.2/src → lcmodel_wrapper-0.3.0}/lcmodel_wrapper.egg-info/top_level.txt +0 -0
  34. {lcmodel_wrapper-0.1.2 → lcmodel_wrapper-0.3.0}/setup.cfg +0 -0
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+ LCModel license
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+ ===============
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+
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+ This project (PyLCModel / lcmodel_wrapper) is a Python wrapper. It does NOT
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+ contain the original LCModel program in its own copyright. LCModel is a separate
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+ work distributed under the BSD 3-Clause License reproduced below. When the
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+ wrapper downloads, builds, or otherwise redistributes the LCModel executable or
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+ its Fortran source, the following license and notice apply to that component.
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+
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+ Copyright (c) 1992-2021, Stephen Provencher
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+ All rights reserved.
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+
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+ Redistribution and use in source and binary forms, with or without
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+ modification, are permitted provided that the following conditions are met:
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+
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+ 1. Redistributions of source code must retain the above copyright notice, this
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+ list of conditions and the following disclaimer.
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+
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+ 2. Redistributions in binary form must reproduce the above copyright notice,
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+ this list of conditions and the following disclaimer in the documentation
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+ and/or other materials provided with the distribution.
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+
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+ 3. Neither the name of the copyright holder nor the names of its
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+ contributors may be used to endorse or promote products derived from
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+ this software without specific prior written permission.
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+
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+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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+ AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
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+ IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
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+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
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+ FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
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+ DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
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+ SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
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+ CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
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+ OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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+ OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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+
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+ Reference: S.W. Provencher (1993) Magn. Reson. Med. 30, 672-679.
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+ LCModel home page: https://s-provencher.com/lcmodel.shtml
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+ include LICENSE
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+ include LICENSE.lcmodel
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+ include NOTICE
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+ include README.md
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+ PyLCModel (lcmodel_wrapper)
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+ Copyright (c) 2024 Julian P. Merkofer and contributors
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+
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+ Licensed under the Apache License, Version 2.0 (see LICENSE).
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+
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+ ------------------------------------------------------------------------------
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+ LCModel
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+ ------------------------------------------------------------------------------
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+
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+ LCModel is NOT part of this project's copyright. It is a separate program by
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+ Dr. Stephen Provencher, distributed under the BSD 3-Clause License
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+ (Copyright (c) 1992-2021, Stephen Provencher); see LICENSE.lcmodel for the
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+ full text. Home page: https://s-provencher.com/lcmodel.shtml
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+
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+ This wrapper bundles no LCModel code or binary. At run time it may obtain one
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+ from these sources, and the BSD 3-Clause license applies to every one of them:
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+
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+ - the community binary collection at https://github.com/schorschinho/LCModel
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+ (maintained by Georg Oeltzschner and contributors),
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+ - binaries and the container image ghcr.io/julianmer/lcmodel built by this
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+ repository's CI (.github/workflows/lcmodel-binaries.yml) from the pinned
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+ upstream source, unmodified, using the compilation flags documented there;
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+ LICENSE.lcmodel and this NOTICE are published alongside them,
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+ - a local build from the same source via gfortran.
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+ Metadata-Version: 2.4
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+ Name: lcmodel_wrapper
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+ Version: 0.3.0
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+ Summary: Lightweight Python wrapper for LCModel MRS fitting
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+ Author-email: Julian Merkofer <j.p.merkofer@tue.nl>
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+ License: Apache-2.0
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+ Project-URL: Homepage, https://github.com/julianmer/PyLCModel
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+ Project-URL: Repository, https://github.com/julianmer/PyLCModel
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+ Requires-Python: >=3.10
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+ Description-Content-Type: text/markdown
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+ License-File: LICENSE
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+ License-File: LICENSE.lcmodel
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+ License-File: NOTICE
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+ Requires-Dist: numpy>=1.22
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+ Requires-Dist: scipy>=1.10
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+ Requires-Dist: nibabel>=4.0
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+ Requires-Dist: nifti-mrs>=1.0
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+ Provides-Extra: test
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+ Requires-Dist: pytest>=7.0; extra == "test"
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+ Requires-Dist: pandas>=1.4; extra == "test"
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+ Requires-Dist: openpyxl>=3.0; extra == "test"
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+ Dynamic: license-file
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+
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+ <div align="center">
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+ <img src="https://raw.githubusercontent.com/julianmer/PyLCModel/main/assets/logo_grey.png" alt="PyLCModel Logo" width="160"/>
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+ <h1 style="margin-top:-10px; margin-bottom: 5px;">PyLCModel</h1>
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+ <p style="margin-top: 0px;"><em>A lightweight Python wrapper for LCModel spectral fitting in MR spectroscopy</em></p>
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+
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+ [![PyPI version](https://badge.fury.io/py/lcmodel-wrapper.svg)](https://pypi.org/project/lcmodel-wrapper/)
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+ [![Python](https://img.shields.io/badge/python-3.10+-blue.svg)](https://www.python.org/)
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+ [![License](https://img.shields.io/badge/license-Apache%202.0-green.svg)](LICENSE)
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+ </div>
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+
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+ **PyLCModel** is a lightweight Python wrapper that streamlines the use of [LCModel](https://s-provencher.com/lcmodel.shtml) for least-squares spectral fitting in MRS. It automates control-file generation, handles flexible data input, manages the LCModel executable for you, and parses the output (with single- and multi-core processing).
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+
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+ ---
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+
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+ ## Features
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+
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+ - **Zero-setup binaries** — the LCModel executable is resolved automatically (download, container image, build from source, or your own path); nothing is bundled in the wheel.
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+ - **Flexible input** — NumPy arrays, NIfTI-MRS, jMRUI text, and LCModel `.RAW`, in time or frequency domain.
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+ - **Automated control files** — generated to match your data, or templated from an existing one.
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+ - **Basis conversion (experimental)** — jMRUI, FSL-MRS, LCModel `.RAW`, and Osprey/FID-A basis sets to `.basis`.
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+ - **Batch fitting** — single- or multi-core, with full output parsing (concentrations, CRLBs, QC, fitted series).
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+
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+ ---
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+
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+ ## Installation
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+
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+ ### From PyPI
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+ ```bash
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+ pip install lcmodel-wrapper
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+ ```
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+
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+ ### From Source
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+ ```bash
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+ git clone https://github.com/julianmer/PyLCModel.git
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+ cd PyLCModel
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+ pip install -e .
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+ ```
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+ Add `--recursive` to the clone (or run `git submodule update --init`) to also fetch the
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+ [ISMRM 2016 fitting challenge](https://www.ismrm.org/workshops/Spectroscopy16/mrs_fitting_challenge/)
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+ example data used by the tests.
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+
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+ ---
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+
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+ ## How the LCModel binary is handled
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+
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+ The LCModel program is **not** part of this package and is **not** shipped in the wheel. On first use, the binary is resolved in this order:
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+
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+ 1. an explicit `path2exec="/path/to/lcmodel"` you pass to `PyLCModel`,
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+ 2. a previously cached download/build (under `~/.cache/lcmodel_wrapper/<os>-<arch>/`, or `%LOCALAPPDATA%` on Windows; override the root with `LCMODEL_CACHE_DIR`),
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+ 3. a download of the matching binary for your OS/architecture from [schorschinho/LCModel](https://github.com/schorschinho/LCModel),
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+ 4. a download of the binary built by this repository's CI and attached to the [GitHub release](https://github.com/julianmer/PyLCModel/releases) matching the installed package version (Linux x86_64/aarch64 fully static, macOS arm64/x86_64 with libgfortran linked statically; each verified against its published SHA-256),
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+ 5. **a container** — if `docker` (or `podman`) is installed and running, the image `ghcr.io/julianmer/lcmodel` is pulled and a small launcher script is cached that runs LCModel from it (Linux, macOS, and Windows),
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+ 6. a build from the LCModel Fortran source via `gfortran` (source fetched on demand).
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+
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+ Every candidate is **run once before it is accepted** — LCModel is asked to identify itself, and anything that cannot execute or does not answer is moved to `<cache>/quarantine/` so the next source gets a turn. This is what stops a wrong-architecture download from being cached and served forever. Set `LCMODEL_SKIP_VERIFY=1` to bypass the check, or `LCMODEL_VERIFY_TIMEOUT` to change its 60 s bound.
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+
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+ The cache is keyed by architecture, so a home directory shared across a mixed-architecture cluster does not have nodes fighting over one file.
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+
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+ ### Running from a container
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+
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+ The container is the one option that behaves identically everywhere: inside it LCModel is always the same statically linked Linux binary, so nothing depends on your macOS version, Homebrew, or which Apple-silicon generation you have (upstream's macOS builds are tied to the machine they were compiled on, which is why an M1 build does not run on an M4). Docker Desktop, OrbStack, Colima, or rootless podman all work.
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+
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+ On Linux and macOS the launcher bind-mounts your **working directory** and your **home directory** at the same paths inside the container, so the absolute paths in the control file need no translation. On Windows it mounts the **drives** holding those two at `/host/<LETTER>` and the wrapper rewrites the file paths in the control file to match (`C:\Users\me\x.basis` → `/host/C/Users/me/x.basis`); UNC paths are not supported. The one constraint: the basis set and any absolute `save_path` must live under the working or home directory (on Windows: on one of their drives); `PyLCModel` raises a clear error otherwise.
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+
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+ ```python
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+ lcmodel = PyLCModel(path2basis="~/basis/press_3t.basis") # container used automatically if needed
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+ lcmodel = PyLCModel(path2basis="...", allow_docker=False) # never use a container
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+ ```
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+
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+ Environment knobs: `LCMODEL_NO_DOCKER=1` disables the rung, `LCMODEL_DOCKER_IMAGE` overrides the image (e.g. a locally built one), `LCMODEL_PULL_TIMEOUT` bounds the pull (default 900 s), and `LCMODEL_RELEASE_TAG` selects which release (and matching image tag) steps 4 and 5 use instead of the default `v<package version>`. Delete `<cache>/lcmodel-container` to make the resolver try the native sources again.
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+
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+ You can also use the image directly, without Python:
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+ ```bash
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+ docker run --rm -i -v "$PWD:$PWD" -w "$PWD" ghcr.io/julianmer/lcmodel:latest < control.file
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+ ```
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+
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+ No LCModel code or binary is bundled — keeping both the repository and the PyPI wheel small. (The only git submodule in this repository is the optional example data under `example_data/`.)
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+
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+ ---
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+
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+ ## Getting Started
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+
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+ ```python
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+ from lcmodel_wrapper import PyLCModel
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+
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+ # Initialize the wrapper with your basis set (the LCModel binary is resolved automatically)
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+ lcmodel = PyLCModel(path2basis="/path/to/your/basis_set.basis")
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+
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+ # `data` can be a NumPy array of FIDs (time domain), a NIfTI-MRS path, etc.
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+ concentrations, crlbs = lcmodel(data)
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+
115
+ print("Fitted Metabolite Concentrations:", concentrations)
116
+ print("CRLBs:", crlbs)
117
+ ```
118
+
119
+ Frequency-domain input or a custom executable:
120
+ ```python
121
+ lcmodel = PyLCModel(
122
+ path2basis="/path/to/basis.basis",
123
+ domain="freq", # pass spectra instead of FIDs
124
+ path2exec="/path/to/lcmodel", # optional: use your own binary
125
+ )
126
+ ```
127
+
128
+ Experimental basis conversion (other formats -> `.basis`):
129
+ ```python
130
+ # Auto-detect the source format (jMRUI/AQSES/QUEST .txt folder, FSL-MRS .json folder,
131
+ # LCModel .RAW folder, or Osprey/FID-A .mat):
132
+ lcmodel = PyLCModel(path2basis="/path/to/basis_folder", convert_basis=True)
133
+
134
+ # ...or force a format and supply parameters the source does not carry:
135
+ lcmodel = PyLCModel(
136
+ path2basis="/path/to/raw_folder",
137
+ convert_basis=True,
138
+ basis_format="raw", # "jmrui" | "fsl" | "raw" | "mat"
139
+ bandwidth=4000, central_freq=123.25,
140
+ )
141
+
142
+ # Or convert directly without fitting:
143
+ from lcmodel_wrapper import convert_to_basis
144
+ convert_to_basis("/path/to/jmrui_folder", out_path="out.basis")
145
+ ```
146
+ > Basis conversion is **experimental** and not validated. For a dedicated, more complete tool, see the [MRS Basis Set Conversion Toolbox](https://github.com/igweckay/MRS-Basis-Set-Conversion-Toolbox).
147
+
148
+ ---
149
+
150
+ ## Licensing
151
+
152
+ This wrapper (the Python code) is released under the **Apache License 2.0** (see [LICENSE](LICENSE)).
153
+
154
+ **LCModel itself is a separate program** by Dr. Stephen Provencher, distributed under the **BSD 3-Clause License** (see [LICENSE.lcmodel](LICENSE.lcmodel)). This package does not bundle LCModel; when it downloads, builds, or runs the LCModel executable, that BSD-3-Clause license and the attributions in [NOTICE](NOTICE) apply. See the [LCModel home page](https://s-provencher.com/lcmodel.shtml) for details.
155
+
156
+ ---
157
+
158
+ ## Acknowledgements
159
+
160
+ - LCModel source code: created and made [available](https://s-provencher.com/lcmodel.shtml) free of charge (Stephen Provencher).
161
+ - LCModel binaries: [schorschinho/LCModel](https://github.com/schorschinho/LCModel) (Georg Oeltzschner and contributors)
162
+ - Basis conversion reference: [MRS Basis Set Conversion Toolbox](https://github.com/igweckay/MRS-Basis-Set-Conversion-Toolbox) (Kay Igwe)
163
+ - NIfTI-MRS: [spec2nii](https://github.com/wtclarke/spec2nii), [NIfTI-MRS Python tools](https://github.com/wtclarke/nifti_mrs_tools) (Will Clarke)
164
+ - Example data: [ISMRM 2016 MRS Fitting Challenge](https://www.ismrm.org/workshops/Spectroscopy16/mrs_fitting_challenge/) (Małgorzata Marjańska, Dinesh Deelchand, Roland Kreis), mirrored via [wtclarke/mrs_fitting_challenge](https://github.com/wtclarke/mrs_fitting_challenge)
165
+
166
+ ---
167
+
168
+ <div align="center">
169
+ <sub>Built with ❤️ for the MRS community</sub>
170
+ </div>
@@ -0,0 +1,147 @@
1
+ <div align="center">
2
+ <img src="https://raw.githubusercontent.com/julianmer/PyLCModel/main/assets/logo_grey.png" alt="PyLCModel Logo" width="160"/>
3
+ <h1 style="margin-top:-10px; margin-bottom: 5px;">PyLCModel</h1>
4
+ <p style="margin-top: 0px;"><em>A lightweight Python wrapper for LCModel spectral fitting in MR spectroscopy</em></p>
5
+
6
+ [![PyPI version](https://badge.fury.io/py/lcmodel-wrapper.svg)](https://pypi.org/project/lcmodel-wrapper/)
7
+ [![Python](https://img.shields.io/badge/python-3.10+-blue.svg)](https://www.python.org/)
8
+ [![License](https://img.shields.io/badge/license-Apache%202.0-green.svg)](LICENSE)
9
+ </div>
10
+
11
+ **PyLCModel** is a lightweight Python wrapper that streamlines the use of [LCModel](https://s-provencher.com/lcmodel.shtml) for least-squares spectral fitting in MRS. It automates control-file generation, handles flexible data input, manages the LCModel executable for you, and parses the output (with single- and multi-core processing).
12
+
13
+ ---
14
+
15
+ ## Features
16
+
17
+ - **Zero-setup binaries** — the LCModel executable is resolved automatically (download, container image, build from source, or your own path); nothing is bundled in the wheel.
18
+ - **Flexible input** — NumPy arrays, NIfTI-MRS, jMRUI text, and LCModel `.RAW`, in time or frequency domain.
19
+ - **Automated control files** — generated to match your data, or templated from an existing one.
20
+ - **Basis conversion (experimental)** — jMRUI, FSL-MRS, LCModel `.RAW`, and Osprey/FID-A basis sets to `.basis`.
21
+ - **Batch fitting** — single- or multi-core, with full output parsing (concentrations, CRLBs, QC, fitted series).
22
+
23
+ ---
24
+
25
+ ## Installation
26
+
27
+ ### From PyPI
28
+ ```bash
29
+ pip install lcmodel-wrapper
30
+ ```
31
+
32
+ ### From Source
33
+ ```bash
34
+ git clone https://github.com/julianmer/PyLCModel.git
35
+ cd PyLCModel
36
+ pip install -e .
37
+ ```
38
+ Add `--recursive` to the clone (or run `git submodule update --init`) to also fetch the
39
+ [ISMRM 2016 fitting challenge](https://www.ismrm.org/workshops/Spectroscopy16/mrs_fitting_challenge/)
40
+ example data used by the tests.
41
+
42
+ ---
43
+
44
+ ## How the LCModel binary is handled
45
+
46
+ The LCModel program is **not** part of this package and is **not** shipped in the wheel. On first use, the binary is resolved in this order:
47
+
48
+ 1. an explicit `path2exec="/path/to/lcmodel"` you pass to `PyLCModel`,
49
+ 2. a previously cached download/build (under `~/.cache/lcmodel_wrapper/<os>-<arch>/`, or `%LOCALAPPDATA%` on Windows; override the root with `LCMODEL_CACHE_DIR`),
50
+ 3. a download of the matching binary for your OS/architecture from [schorschinho/LCModel](https://github.com/schorschinho/LCModel),
51
+ 4. a download of the binary built by this repository's CI and attached to the [GitHub release](https://github.com/julianmer/PyLCModel/releases) matching the installed package version (Linux x86_64/aarch64 fully static, macOS arm64/x86_64 with libgfortran linked statically; each verified against its published SHA-256),
52
+ 5. **a container** — if `docker` (or `podman`) is installed and running, the image `ghcr.io/julianmer/lcmodel` is pulled and a small launcher script is cached that runs LCModel from it (Linux, macOS, and Windows),
53
+ 6. a build from the LCModel Fortran source via `gfortran` (source fetched on demand).
54
+
55
+ Every candidate is **run once before it is accepted** — LCModel is asked to identify itself, and anything that cannot execute or does not answer is moved to `<cache>/quarantine/` so the next source gets a turn. This is what stops a wrong-architecture download from being cached and served forever. Set `LCMODEL_SKIP_VERIFY=1` to bypass the check, or `LCMODEL_VERIFY_TIMEOUT` to change its 60 s bound.
56
+
57
+ The cache is keyed by architecture, so a home directory shared across a mixed-architecture cluster does not have nodes fighting over one file.
58
+
59
+ ### Running from a container
60
+
61
+ The container is the one option that behaves identically everywhere: inside it LCModel is always the same statically linked Linux binary, so nothing depends on your macOS version, Homebrew, or which Apple-silicon generation you have (upstream's macOS builds are tied to the machine they were compiled on, which is why an M1 build does not run on an M4). Docker Desktop, OrbStack, Colima, or rootless podman all work.
62
+
63
+ On Linux and macOS the launcher bind-mounts your **working directory** and your **home directory** at the same paths inside the container, so the absolute paths in the control file need no translation. On Windows it mounts the **drives** holding those two at `/host/<LETTER>` and the wrapper rewrites the file paths in the control file to match (`C:\Users\me\x.basis` → `/host/C/Users/me/x.basis`); UNC paths are not supported. The one constraint: the basis set and any absolute `save_path` must live under the working or home directory (on Windows: on one of their drives); `PyLCModel` raises a clear error otherwise.
64
+
65
+ ```python
66
+ lcmodel = PyLCModel(path2basis="~/basis/press_3t.basis") # container used automatically if needed
67
+ lcmodel = PyLCModel(path2basis="...", allow_docker=False) # never use a container
68
+ ```
69
+
70
+ Environment knobs: `LCMODEL_NO_DOCKER=1` disables the rung, `LCMODEL_DOCKER_IMAGE` overrides the image (e.g. a locally built one), `LCMODEL_PULL_TIMEOUT` bounds the pull (default 900 s), and `LCMODEL_RELEASE_TAG` selects which release (and matching image tag) steps 4 and 5 use instead of the default `v<package version>`. Delete `<cache>/lcmodel-container` to make the resolver try the native sources again.
71
+
72
+ You can also use the image directly, without Python:
73
+ ```bash
74
+ docker run --rm -i -v "$PWD:$PWD" -w "$PWD" ghcr.io/julianmer/lcmodel:latest < control.file
75
+ ```
76
+
77
+ No LCModel code or binary is bundled — keeping both the repository and the PyPI wheel small. (The only git submodule in this repository is the optional example data under `example_data/`.)
78
+
79
+ ---
80
+
81
+ ## Getting Started
82
+
83
+ ```python
84
+ from lcmodel_wrapper import PyLCModel
85
+
86
+ # Initialize the wrapper with your basis set (the LCModel binary is resolved automatically)
87
+ lcmodel = PyLCModel(path2basis="/path/to/your/basis_set.basis")
88
+
89
+ # `data` can be a NumPy array of FIDs (time domain), a NIfTI-MRS path, etc.
90
+ concentrations, crlbs = lcmodel(data)
91
+
92
+ print("Fitted Metabolite Concentrations:", concentrations)
93
+ print("CRLBs:", crlbs)
94
+ ```
95
+
96
+ Frequency-domain input or a custom executable:
97
+ ```python
98
+ lcmodel = PyLCModel(
99
+ path2basis="/path/to/basis.basis",
100
+ domain="freq", # pass spectra instead of FIDs
101
+ path2exec="/path/to/lcmodel", # optional: use your own binary
102
+ )
103
+ ```
104
+
105
+ Experimental basis conversion (other formats -> `.basis`):
106
+ ```python
107
+ # Auto-detect the source format (jMRUI/AQSES/QUEST .txt folder, FSL-MRS .json folder,
108
+ # LCModel .RAW folder, or Osprey/FID-A .mat):
109
+ lcmodel = PyLCModel(path2basis="/path/to/basis_folder", convert_basis=True)
110
+
111
+ # ...or force a format and supply parameters the source does not carry:
112
+ lcmodel = PyLCModel(
113
+ path2basis="/path/to/raw_folder",
114
+ convert_basis=True,
115
+ basis_format="raw", # "jmrui" | "fsl" | "raw" | "mat"
116
+ bandwidth=4000, central_freq=123.25,
117
+ )
118
+
119
+ # Or convert directly without fitting:
120
+ from lcmodel_wrapper import convert_to_basis
121
+ convert_to_basis("/path/to/jmrui_folder", out_path="out.basis")
122
+ ```
123
+ > Basis conversion is **experimental** and not validated. For a dedicated, more complete tool, see the [MRS Basis Set Conversion Toolbox](https://github.com/igweckay/MRS-Basis-Set-Conversion-Toolbox).
124
+
125
+ ---
126
+
127
+ ## Licensing
128
+
129
+ This wrapper (the Python code) is released under the **Apache License 2.0** (see [LICENSE](LICENSE)).
130
+
131
+ **LCModel itself is a separate program** by Dr. Stephen Provencher, distributed under the **BSD 3-Clause License** (see [LICENSE.lcmodel](LICENSE.lcmodel)). This package does not bundle LCModel; when it downloads, builds, or runs the LCModel executable, that BSD-3-Clause license and the attributions in [NOTICE](NOTICE) apply. See the [LCModel home page](https://s-provencher.com/lcmodel.shtml) for details.
132
+
133
+ ---
134
+
135
+ ## Acknowledgements
136
+
137
+ - LCModel source code: created and made [available](https://s-provencher.com/lcmodel.shtml) free of charge (Stephen Provencher).
138
+ - LCModel binaries: [schorschinho/LCModel](https://github.com/schorschinho/LCModel) (Georg Oeltzschner and contributors)
139
+ - Basis conversion reference: [MRS Basis Set Conversion Toolbox](https://github.com/igweckay/MRS-Basis-Set-Conversion-Toolbox) (Kay Igwe)
140
+ - NIfTI-MRS: [spec2nii](https://github.com/wtclarke/spec2nii), [NIfTI-MRS Python tools](https://github.com/wtclarke/nifti_mrs_tools) (Will Clarke)
141
+ - Example data: [ISMRM 2016 MRS Fitting Challenge](https://www.ismrm.org/workshops/Spectroscopy16/mrs_fitting_challenge/) (Małgorzata Marjańska, Dinesh Deelchand, Roland Kreis), mirrored via [wtclarke/mrs_fitting_challenge](https://github.com/wtclarke/mrs_fitting_challenge)
142
+
143
+ ---
144
+
145
+ <div align="center">
146
+ <sub>Built with ❤️ for the MRS community</sub>
147
+ </div>
@@ -0,0 +1,31 @@
1
+ """PyLCModel - a lightweight Python wrapper for the LCModel MRS fitting tool.
2
+
3
+ LCModel itself is a separate program by Dr. Stephen Provencher, distributed under the
4
+ BSD 3-Clause License (see LICENSE.lcmodel). This package only wraps it.
5
+ """
6
+
7
+ from ._version import __version__
8
+ from .core import PyLCModel, LCModelError
9
+ from .basis import read_basis, LCModelBasis
10
+ from .binaries import verify_executable
11
+ from .convert import ensure_basis, convert_to_basis, detect_format
12
+ from .io import from_nifti_mrs, load_signals
13
+ from . import binaries, container, io, control, coord, convert
14
+
15
+ __all__ = [
16
+ "PyLCModel",
17
+ "LCModelError",
18
+ "verify_executable",
19
+ "read_basis",
20
+ "LCModelBasis",
21
+ "ensure_basis",
22
+ "convert_to_basis",
23
+ "detect_format",
24
+ "from_nifti_mrs",
25
+ "load_signals",
26
+ "binaries",
27
+ "io",
28
+ "control",
29
+ "coord",
30
+ "convert",
31
+ ]
@@ -0,0 +1,4 @@
1
+ # Single source of truth for the package version. pyproject.toml reads it at build time,
2
+ # and binaries.py derives the GitHub release / container image tag ("v<version>") from
3
+ # it, so every wheel pairs with the LCModel artifacts built alongside it.
4
+ __version__ = "0.3.0"