reflectorch 1.0.0__py3-none-any.whl

reflectorch-1.0.0.dist-info/METADATA

@@ -0,0 +1,115 @@
+Metadata-Version: 2.1
+Name: reflectorch
+Version: 1.0.0
+Summary: A Pytorch-based package for the analysis of reflectometry data
+Author-email: Vladimir Starostin <vladimir.starostin@uni-tuebingen.de>, Valentin Munteanu <valentin.munteanu@uni-tuebingen.de>
+Maintainer-email: Valentin Munteanu <valentin.munteanu@uni-tuebingen.de>, Alexander Hinderhofer <alexander.hinderhofer@uni-tuebingen.de>
+Project-URL: Source, https://github.com/schreiber-lab/reflectorch/
+Project-URL: Issues, https://github.com/schreiber-lab/reflectorch/issues
+Project-URL: Documentation, https://schreiber-lab.github.io/reflectorch/
+Keywords: reflectometry,machine learning
+Classifier: Programming Language :: Python :: 3
+Classifier: Operating System :: OS Independent
+Classifier: Environment :: GPU :: NVIDIA CUDA
+Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
+Classifier: Development Status :: 4 - Beta
+Classifier: Topic :: Scientific/Engineering :: Physics
+Classifier: Intended Audience :: Science/Research
+Requires-Python: >=3.7
+Description-Content-Type: text/markdown
+License-File: LICENSE.txt
+Requires-Dist: numpy <2.0,>=1.18.1
+Requires-Dist: torch >=1.8.1
+Requires-Dist: scipy
+Requires-Dist: tqdm
+Requires-Dist: PyYAML
+Requires-Dist: click
+Requires-Dist: matplotlib
+Requires-Dist: ipywidgets
+Requires-Dist: torchinfo
+Requires-Dist: huggingface-hub
+Provides-Extra: build
+Requires-Dist: build ; extra == 'build'
+Requires-Dist: twine ; extra == 'build'
+Provides-Extra: docs
+Requires-Dist: jupyter-book ; extra == 'docs'
+Requires-Dist: sphinx ; extra == 'docs'
+Provides-Extra: tests
+Requires-Dist: pytest ; extra == 'tests'
+Requires-Dist: pytest-cov ; extra == 'tests'
+
+# Reflectorch
+
+[![PyTorch](https://img.shields.io/badge/PyTorch-%23EE4C2C.svg?style=for-the-badge&logo=PyTorch&logoColor=white)](https://pytorch.org/)
+[![NumPy](https://img.shields.io/badge/numpy-%23013243.svg?style=for-the-badge&logo=numpy&logoColor=white)](https://numpy.org/)
+[![SciPy](https://img.shields.io/badge/SciPy-%230C55A5.svg?style=for-the-badge&logo=scipy&logoColor=%white)](https://scipy.org/)
+[![Matplotlib](https://img.shields.io/badge/Matplotlib-%23ffffff.svg?style=for-the-badge&logo=Matplotlib&logoColor=black)](https://matplotlib.org/)
+[![YAML](https://img.shields.io/badge/yaml-%23ffffff.svg?style=for-the-badge&logo=yaml&logoColor=151515)](https://yaml.org/)
+[![Hugging Face](https://img.shields.io/badge/Hugging%20Face-%23FFD700.svg?style=for-the-badge&logo=huggingface&logoColor=black)](https://huggingface.co/valentinsingularity/reflectivity)
+
+[![License: GPLv3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)
+[![Python version](https://img.shields.io/badge/python-3.7%7C3.8%7C3.9%7C3.10%7C3.11%7C3.12-blue.svg)](https://www.python.org/)
+![CI workflow status](https://github.com/schreiber-lab/reflectorch/actions/workflows/ci.yml/badge.svg)
+![Repos size](https://img.shields.io/github/repo-size/schreiber-lab/reflectorch)
+[![Jupyter Book Documentation](https://jupyterbook.org/badge.svg)](https://schreiber-lab.github.io/reflectorch/)
+<!-- [![Code style: Ruff](https://img.shields.io/endpoint?url=https://raw.githubusercontent.com/astral-sh/ruff/main/assets/badge/v2.json)](https://github.com/astral-sh/ruff) -->
+
+
+**Reflectorch** is a machine learning Python package for the analysis of X-ray and neutron reflectometry data based on Pytorch (written by [Vladimir Starostin](https://github.com/StarostinV/) & [Valentin Munteanu](https://github.com/valentinsingularity)). It provides functionality for the fast simulation of reflectometry curves on the GPU, customizable setup of the physical parameterization model and neural network architecture via YAML configuration files, and prior-aware training of neural networks as described in our paper [Neural network analysis of neutron and X-ray reflectivity data incorporating prior knowledge](https://doi.org/10.1107/S1600576724002115).
+
+## Installation
+
+**Reflectorch** can be installed either from [![PyPi](https://img.shields.io/badge/PyPi-3776AB.svg?style=flat&logo=pypi&logoColor=white)](https://pypi.org/project/reflectorch/) via ``pip`` or from [![conda-forge](https://img.shields.io/badge/conda--forge-44A833.svg?style=flat&logo=conda-forge&logoColor=white)](https://anaconda.org/conda-forge/reflectorch/) via ``conda``:
+
+```bash
+pip install reflectorch
+```
+
+or
+
+```bash
+conda install -c conda-forge reflectorch
+```
+
+Additionally, one can clone the entire Github repository and install the package in editable mode:
+
+```bash
+git clone https://github.com/schreiber-lab/reflectorch.git
+pip install -e .
+```
+
+For development purposes, the package can be installed together with the optional dependencies for building the distribution, testing and documentation:
+
+```bash
+git clone https://github.com/schreiber-lab/reflectorch.git
+pip install -e .[tests,docs,build]
+```
+
+Users with Nvidia **GPU**s need to additionally install **Pytorch with CUDA support** corresponding to their hardware and operating system according to the instructions from the [Pytorch website](https://pytorch.org/get-started/locally/)
+
+## Get started
+
+![](https://img.shields.io/badge/Documentation%20Page-%23FFDD33.svg?style=flat&logo=read-the-docs&logoColor=black) The full documentation of the package, containing tutorials and the API reference, was built with [Jupyter Book](https://jupyterbook.org/) and [Sphinx](https://www.sphinx-doc.org) and it is hosted at the address: [https://schreiber-lab.github.io/reflectorch/](https://schreiber-lab.github.io/reflectorch/).
+
+![](https://img.shields.io/badge/Interactive%20Notebook-%23F9AB00.svg?style=flat&logo=google-colab&logoColor=black) We provide an interactive Google Colab notebook for exploring the basic functionality of the package: [![Explore reflectorch in Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1rf_M8S_5kYvUoK0-9-AYal_fO3oFl7ck?usp=sharing)<br>
+
+![](https://img.shields.io/badge/Hugging%20Face-%23FFD700.svg?style=flat&logo=huggingface&logoColor=black) Configuration files and the corresponding pretrained model weights are hosted on Huggingface: [https://huggingface.co/valentinsingularity/reflectivity](https://huggingface.co/valentinsingularity/reflectivity).
+
+![](https://img.shields.io/badge/Docker-2496ED.svg?style=flat&logo=docker&logoColor=white) Docker images for reflectorch *will* be hosted on Dockerhub.
+
+## Citation
+If you find our work useful in your research, please cite:
+```
+@Article{Munteanu2024,
+  author    = {Munteanu, Valentin and Starostin, Vladimir and Greco, Alessandro and Pithan, Linus and Gerlach, Alexander and Hinderhofer, Alexander and Kowarik, Stefan and Schreiber, Frank},
+  journal   = {Journal of Applied Crystallography},
+  title     = {Neural network analysis of neutron and X-ray reflectivity data incorporating prior knowledge},
+  year      = {2024},
+  issn      = {1600-5767},
+  month     = mar,
+  number    = {2},
+  volume    = {57},
+  doi       = {10.1107/s1600576724002115},
+  publisher = {International Union of Crystallography (IUCr)},
+}
+```

reflectorch-1.0.0.dist-info/RECORD

@@ -0,0 +1,83 @@
+reflectorch/__init__.py,sha256=Xs-ZhOJ1D_yluLD98aj6Pr2ssy-tDFwtCnIIukDFOW4,895
+reflectorch/paths.py,sha256=8xAtonoxLxfwnZF4rriUPidPaaz9pNvOEibFXiXu9yc,973
+reflectorch/test_config.py,sha256=1T7pMJ-WYLEu-4WtYMQxcJrqXvgdpvJ1yi2qINd0kNA,99
+reflectorch/train.py,sha256=-c8ac1fpjrCiEwnAaXg_rcBNl1stO1V5p5afx_78xHs,87
+reflectorch/train_on_cluster.py,sha256=aG3_g5_rzL8iL1tvtdY9ueJTo1f2Pn8lGJgudrrRknU,109
+reflectorch/utils.py,sha256=TIRilK7px-AAw3MWNmhBPC8dzq7RI5YbkNbEcqDvrNs,2152
+reflectorch/data_generation/__init__.py,sha256=7lbWlxj4tMuhgTzz_lFgrRkYp2AVJm262ZLoJx_Riyw,3512
+reflectorch/data_generation/dataset.py,sha256=O8R_RaRBXFYfvsI3co67fDeclEG1pMO50RXZTIPUf_4,7432
+reflectorch/data_generation/likelihoods.py,sha256=mXplS5nwoH4sAeHqp3ciEf--GMA3ulPsnxasix0HMn0,3021
+reflectorch/data_generation/noise.py,sha256=cZDTYPlteIclEhnRcV5DNKG64cvz-Q4VHiWGGdZkeDk,16318
+reflectorch/data_generation/process_data.py,sha256=0kpVWqkpDkCDEybIu2uMYdr-ytfT0sVWKfY-BbXVo9c,1339
+reflectorch/data_generation/q_generator.py,sha256=8_TLXamHF-5Lsr1g3WgAd6gcNuQgXPZ9hSJNazY247A,8688
+reflectorch/data_generation/scale_curves.py,sha256=vMiyq9Y3S5nFaf5RA9g_Id96lrcr4D_O0s_Amz_3fWM,4243
+reflectorch/data_generation/smearing.py,sha256=UqcWBATSyvds-P_Soq0hUfBipe3VJstBE88m_v0z-rc,2929
+reflectorch/data_generation/utils.py,sha256=aBICDneVaZhlEqCyMJAzuDXbCe0kLUyJ_9VHxUTBrao,5766
+reflectorch/data_generation/priors/__init__.py,sha256=5tN-0V8GduS8N1riZ6sDUXp_Wr7WM6840tlka4SsFqU,2100
+reflectorch/data_generation/priors/base.py,sha256=y7e6AWxbMekw5MHtW_h3_VhmzcGS4T6hnhqso4p2MDA,1864
+reflectorch/data_generation/priors/exp_subprior_sampler.py,sha256=WPjc7aGLr_qJiiNHA1yfKPd1EHJKcmOIixkbhhy7QKg,11710
+reflectorch/data_generation/priors/independent_priors.py,sha256=T4_uvX74iHScPGa5u_-fvdwurUu97AuRssfDL3tYxKY,7400
+reflectorch/data_generation/priors/multilayer_models.py,sha256=lAf-HJPbIDnbD1ecDTvx03TfA4jLN5tTLbwaBCiYgWM,7763
+reflectorch/data_generation/priors/multilayer_structures.py,sha256=nGVoMstkn--0kdKlT5o3VsGZ0dHUdMoeSXeI9t9V61Q,3852
+reflectorch/data_generation/priors/no_constraints.py,sha256=jLzsKXyQFHW2dtKViCpJpEbNjk2njjWpOaUxD8Hc3wE,7451
+reflectorch/data_generation/priors/parametric_models.py,sha256=vaAGcm9Ky-coidNliE4R1YvoqCcbNwEwJVCwwmkKI4E,25139
+reflectorch/data_generation/priors/parametric_subpriors.py,sha256=hSuSlZO1KPVAftgYzdsF6CtSDGV709v_DFjcPNKzc0g,14511
+reflectorch/data_generation/priors/params.py,sha256=fND4ZNlplNertLHvIimfW0KKc2uWtPTUpwygCRskIu4,8397
+reflectorch/data_generation/priors/sampler_strategies.py,sha256=afqXbwTd5DkNgRwTTUh7esHdhf-PaEJFzsxT6I5ctEE,13048
+reflectorch/data_generation/priors/scaler_mixin.py,sha256=gI64v2KOZugSJWaLKASR34fn6qVFl-aoeVA1BR5yXNg,2648
+reflectorch/data_generation/priors/subprior_sampler.py,sha256=6kaLIvJ_dSNfPCAbOzW1vyYKU3zQ6Qdnuu8nMRFkEoQ,14928
+reflectorch/data_generation/priors/utils.py,sha256=-iCLSkb_MrDIvmfEZKxpWMJDwj9PtZGP8LwbbM9JYos,3995
+reflectorch/data_generation/reflectivity/__init__.py,sha256=whto-vWKjWt3ZziqajgJ5M2RLZWXavSZpJLvyYcuom4,2280
+reflectorch/data_generation/reflectivity/abeles.py,sha256=4G42f1XPcu6hvYbvV3HCfivHx7oRYq_a6AzHyGK_UeM,2091
+reflectorch/data_generation/reflectivity/kinematical.py,sha256=tNmh1aYHA9-eFxnY-hJZBbctkpC89tht4o9rxbDBMdU,1475
+reflectorch/data_generation/reflectivity/memory_eff.py,sha256=OzPZJoFupRdlz8Qchndz0A5aYhO33yU_yYMdnVxgsNg,2997
+reflectorch/data_generation/reflectivity/numpy_implementations.py,sha256=QBzn4yVnOdlkHeeR-ZFPS115GnLdO9lMTGO2d3YhG9I,3177
+reflectorch/data_generation/reflectivity/smearing.py,sha256=XVtFfQFT-Ouyl8wa_IKc0p8ZZg8PCNtZIqe_RFy6E6E,3983
+reflectorch/extensions/__init__.py,sha256=XeuLafCqNwwmfWTcJgbuzCzpiypBG7ZatbIZrT9TvBA,159
+reflectorch/extensions/jupyter/__init__.py,sha256=inEXUpeVWeAhkW5nkW_dASBzsAlv4htvj7GIS7svIGk,231
+reflectorch/extensions/jupyter/callbacks.py,sha256=piDR4ax6JFSOPyqfkk-nxrhyWYdMrxgC8ocoaJbbbu8,1233
+reflectorch/extensions/matplotlib/__init__.py,sha256=8II5pU8015VrMjFI8szCKBP1zjz0dFAzBn7smNQzGuA,263
+reflectorch/extensions/matplotlib/losses.py,sha256=TqcyrFrls1N6RXotFyXDF64Xz6nJGg7n5XMSXFdeRtQ,845
+reflectorch/inference/__init__.py,sha256=8KDIazaanBhAdtGg9AXc29SBfO5rO4Q0_BeBy0H6G54,729
+reflectorch/inference/inference_model.py,sha256=QvnQDRRcZByHDJh84T5W8O3X_aJLZI6AmlskE6BaBlU,36265
+reflectorch/inference/multilayer_fitter.py,sha256=0CxDpLOEp1terR4N39yFlxhvA8qAbHf_01NbmvYadck,5510
+reflectorch/inference/multilayer_inference_model.py,sha256=hH_-dJGdMOox8GHXdM_nODXDlNgh_v449xW5FmklRdo,7575
+reflectorch/inference/record_time.py,sha256=3er-aoR8Sd_Kc4qNwUmRqkEz4FYhVxdi1ARnBohybzM,1140
+reflectorch/inference/sampler_solution.py,sha256=DeJM3EXEb6S5EiASj3mmdNI-Y07Cr5UzzA5oq-vEB-Q,2288
+reflectorch/inference/scipy_fitter.py,sha256=339M33OdmfgOpifJGLYk4KVcnnNJrY6_aH7Lz6Vtt24,5404
+reflectorch/inference/torch_fitter.py,sha256=j1NzkzLCmQ4H6LfIi82LsSBmIdunnWzm3kbGx-hqvDs,3391
+reflectorch/inference/preprocess_exp/__init__.py,sha256=bR6H-xgBD96z4P9P1T2ECnWvalrimdMTfTNArIWPLy0,383
+reflectorch/inference/preprocess_exp/attenuation.py,sha256=UKDfUjCKKMgAuEs5Ttyo0KEQmpvHZI52UgVflh7T81A,1518
+reflectorch/inference/preprocess_exp/cut_with_q_ratio.py,sha256=CbtwIw7iJNkoVxqTHKzONBgGFwOsCUyFoTIQ8XMLTfY,1149
+reflectorch/inference/preprocess_exp/footprint.py,sha256=xc409M5X-QW0Ce_6dEZdj8NkOY1vd0LaGpPQFxiOOR0,2625
+reflectorch/inference/preprocess_exp/interpolation.py,sha256=o2v-mlfRYzeaaikeQVeY7EA7j-K42dMfT12oN3mk51k,694
+reflectorch/inference/preprocess_exp/normalize.py,sha256=09v7nZdtw6SnW_67xFrPnqzOA5AtFBGarjK4Pfn4VoE,695
+reflectorch/inference/preprocess_exp/preprocess.py,sha256=pyyq8fSvcm1bWAShzGHYnKOc55Rofh4FIw1AC7Smq-U,5111
+reflectorch/ml/__init__.py,sha256=wdItiY13KD6PlCrHnHVcdpQOgTB5iUSj_qn4BZFM_uU,908
+reflectorch/ml/basic_trainer.py,sha256=Kr-oVAlmZjkL9MuJDxHAKA_1tTqUvX-3Q2BETWWlsmE,9806
+reflectorch/ml/callbacks.py,sha256=YxA_VUlfsE9Uh9MotPe2tXq6rbCyoG52LfI3e_YQy3w,2902
+reflectorch/ml/dataloaders.py,sha256=IvKmsH5gX_b-00KRFeL-x3keEfBcvYkQFWGWd8Caj-I,1073
+reflectorch/ml/loggers.py,sha256=XC7KwqHDTSr_2iWyBatOQO6EuFtK1bvwUVBcoA-D7fg,904
+reflectorch/ml/schedulers.py,sha256=xIloPpmCSnB35YniyzcDZoXHJFMT_rz0CWh2xiXnDak,10207
+reflectorch/ml/trainers.py,sha256=36R_oU33UHoebd7F1eNVlQ1GdhJXeGMgWsg-RrId2Mg,5014
+reflectorch/ml/utils.py,sha256=VfgWVjnXTrvw8eIMhFJXEaf7gkmp3rTUHrZvy42b_2k,232
+reflectorch/models/__init__.py,sha256=4k6JTr4XOhxtchCIlkcYNW51CmdIPsVAGfAwuhhTgYI,521
+reflectorch/models/activations.py,sha256=LDiIxCnLFb8r_TRBZSt6vdOZmexCWAGa5DfE_SotUL8,1431
+reflectorch/models/encoders/__init__.py,sha256=9PT31292CtfXlm1jucd7-2h69M_2vQNYQeaFX0lM2EM,702
+reflectorch/models/encoders/conv_encoder.py,sha256=Ns5df_baTh-7lu-xRaO_jnnar1apsXGKNDfbaFIHv0U,7812
+reflectorch/models/encoders/conv_res_net.py,sha256=_TYbF9GMThOtYuGmiyzIkClbq8wwRA251IFzUlxMwdU,3497
+reflectorch/models/encoders/fno.py,sha256=s_S7hnpLE7iGfyvnQ-QvTh0rKO5KFiy5tUYau4sJbvI,4693
+reflectorch/models/encoders/transformers.py,sha256=hfgGr2HiTj7DvaQnm_5RU_osPxVZn-L0r5OGqF8ZJZ4,1610
+reflectorch/models/networks/__init__.py,sha256=_NBjIl4QNLAuzBb2IaOIGG37iWwGzVQwuQhbcP9lxpI,450
+reflectorch/models/networks/mlp_networks.py,sha256=C7py6qCBVaYYt0FMEf8gbT4lndArKpUYYgTN1001-T8,11614
+reflectorch/models/networks/residual_net.py,sha256=msDJaDw7qL9ebEW1Avw6Qw0lgni68AMgF4kXiJKzeaQ,4637
+reflectorch/runs/__init__.py,sha256=2BcdMJul5yd726p8w4iqlKhygAAxiu1zu0MKDe96bWk,816
+reflectorch/runs/config.py,sha256=6aEub3NV0jmoREdegV7S3Nz-5o1xPZnmPpNgYfMpdys,963
+reflectorch/runs/slurm_utils.py,sha256=T5vsWrcduq_N9mS9XAXjAbx7PHcYiiiwjdS0iiXh_TI,2759
+reflectorch/runs/train.py,sha256=NaHMUYApjOCeajyS5UMQkeCVyxVtroohXK5ceHNLOkM,2719
+reflectorch/runs/utils.py,sha256=8hFWDmPTvfIrrk9v-nVCVyV3-_lzm0HvV_qWtjtAlBQ,9541
+reflectorch-1.0.0.dist-info/LICENSE.txt,sha256=cViXfxVDYN2EpVmuwYsza3QontIBgVpYKvVOUHfz8J0,33071
+reflectorch-1.0.0.dist-info/METADATA,sha256=GPeHmapPYQZ2kq3DHiCJirbp-L1R0dwZ_Xwjvp3fFCs,7204
+reflectorch-1.0.0.dist-info/WHEEL,sha256=Z4pYXqR_rTB7OWNDYFOm1qRk0RX6GFP2o8LgvP453Hk,91
+reflectorch-1.0.0.dist-info/top_level.txt,sha256=2EyIWrt4SeZ3hNadLXvEVpPFhyoZ4An7YflP4y_E3Fc,12
+reflectorch-1.0.0.dist-info/RECORD,,

reflectorch-1.0.0.dist-info/WHEEL

@@ -0,0 +1,5 @@
+Wheel-Version: 1.0
+Generator: setuptools (70.3.0)
+Root-Is-Purelib: true
+Tag: py3-none-any
+

reflectorch-1.0.0.dist-info/top_level.txt

@@ -0,0 +1 @@
+reflectorch