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  1. POMFinder.egg-info/PKG-INFO +0 -104
  2. POMFinder.egg-info/SOURCES.txt +0 -459
  3. POMFinder.egg-info/dependency_links.txt +0 -1
  4. POMFinder.egg-info/entry_points.txt +0 -2
  5. POMFinder.egg-info/not-zip-safe +0 -1
  6. POMFinder.egg-info/requires.txt +0 -5
  7. POMFinder.egg-info/top_level.txt +0 -1
POMFinder.egg-info/PKG-INFO DELETED
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- Metadata-Version: 2.1
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- Name: POMFinder
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- Version: 1.0.0
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- Summary: Finds POM clusters from PDF data!
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- Home-page: https://github.com/AndyNano/POMFinder
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- Author: Andy S. Anker
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- Author-email: andy@chem.ku.dk
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- License: UNKNOWN
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- Platform: UNKNOWN
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- Classifier: Programming Language :: Python :: 3
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- Classifier: Programming Language :: Python :: 3.6
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- Classifier: Programming Language :: Python :: 3.7
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- Classifier: Operating System :: OS Independent
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- Description-Content-Type: text/markdown
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- License-File: LICENSE.txt
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-
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- # POMFinder
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- Welcome to POMFinder!
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- This is a simple machine learning tool for structure characterisation of polyoxometalate clusters using total scattering Pair
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- Distribution Function (PDF) analysis.
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- Simply provide a PDF and the model will output best best structural models from it structure catalog which contains 443 polyoxometalate clusters.
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-
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- 1. [Install](#install)
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- 2. [Usage](#usage)
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- 3. [Authors](#authors)
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- 4. [Cite](#cite)
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- 5. [License](#license)
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-
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-
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- ## Install
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- To install POMFindeer you will need to have [Python](https://www.python.org/downloads/) or
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- [Anaconda](https://www.anaconda.com/products/individual) installed. I recommend running POMFinder on Python version
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- 3.7 or higher. If you have installed Anaconda you can create a new environment and activate it.
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- ```
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- conda create --name POMFinder_env python=3.7
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- conda activate POMFinder_env
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- ```
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- Now you are ready to install what you actually come for! Currently __POMFinder__ is not avaible through PyPI or conda so the
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- package needs to be downloaded manually
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- Run the following command to install the __POMFindeer__ package.
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- ```
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- pip install .
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- or
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- python setup.py install
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- ```
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-
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- To verify that __POMFinder__ have been installed properly try calling the help argument.
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- ```
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- POMFinder --help
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-
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- >>> usage: POMFinder [-h] -d DATA [-n NYQUIST] [-i QMIN] [-a QMAX] [-m QDAMP] [-f FILE_NAME]
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- >>>
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- >>> This is a package which takes a directory of PDF files
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- >>> or a specific PDF file. It then determines the best structural
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- >>> candidates based of a polyoxometalate catalog. Results can
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- >>> be fitted to the PDF.
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- ```
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- This should output a list of possible arguments for running __POMFinder__ and indicates that it could find the package!
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-
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- ## Usage
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- Now that __POMFinder__ is installed and ready to use, lets discuss the possible arguments. The arguments are described in
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- greater detail at the end of this section.
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-
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- | Arg | Description | Default |
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- | --- | --- | --- |
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- | | __Required argument__ | |
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- | `-h` or `--help` | Prints help message. |
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- | `-n` or `--nyquist` | Is the data nyquist sampled. __bool__ | `-n True`
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- | `-i` or `--Qmin` | Qmin value of the experimental PDF. __float__ | `-i 0.7`
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- | `-a` or `--Qmax` | Qmax value of the experimental PDF. __float__ | `-a 30`
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- | `-m` or `--Qdamp` | Qdamp value of the experimental PDF. __float__ | `-m 0.04`
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- | `-f` or `--file_name` | Name of the output file. __str__ | `-o ''`
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- | `-d` or `--data` | A directory of PDFs or a specific PDF file. __str__ | `-d 5`
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-
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- For example
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- ```
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- POMFinder --data "Experimental_Data/DanMAX_AlphaKeggin.gr" --nyquist "no" --Qmin 0.7 --Qmax 20 --Qdamp 0.02
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-
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- >>> The 1st guess from the model is: icsd_427457_1_0.9rscale.xyz with 83.29164981842041 % certaincy
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- >>> The 2nd guess from the model is: icsd_427379_0_0.9rscale.xyz with 13.973137736320496 % certaincy
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- >>> The 3rd guess from the model is: icsd_281447_0_1.0rscale.xyz with 1.488963421434164 % certaincy
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- >>> The 4th guess from the model is: icsd_423775_0_0.9rscale.xyz with 0.9325935505330563 % certaincy
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- >>> The 5th guess from the model is: icsd_172542_0_1.1rscale.xyz with 0.22610558662563562 % certaincy
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-
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- ```
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- # Authors
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- __Andy S. Anker__<sup>1</sup>
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- __Emil T. S. Kjær__<sup>1</sup>
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- __Kirsten M. Ø. Jensen__<sup>1</sup>
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-
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- <sup>1</sup> Department of Chemistry and Nano-Science Center, University of Copenhagen, 2100 Copenhagen Ø, Denmark.
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-
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- Should there be any question, desired improvement or bugs please contact us on GitHub or
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- through email: __andy@chem.ku.dk__.
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-
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- # Cite
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- If you use our code or our results, please consider citing our paper. Thanks in advance!
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- ```
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- ```
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-
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- # License
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- This project is licensed under the Apache License Version 2.0, January 2004 - see the [LICENSE](LICENSE) file for details.
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-
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-
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
POMFinder.egg-info/SOURCES.txt DELETED
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- LICENSE.txt
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- README.md
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- setup.py
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- POMFinder.egg-info/PKG-INFO
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- POMFinder.egg-info/SOURCES.txt
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- POMFinder.egg-info/dependency_links.txt
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- POMFinder.egg-info/entry_points.txt
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- POMFinder.egg-info/not-zip-safe
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- POMFinder.egg-info/requires.txt
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- POMFinder.egg-info/top_level.txt
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- src/__init__.py
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- src/cli.py
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- src/main.py
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- src/Backend/POMFinder_443structures_100Dataset_per_Structure_xPDF_hypercube_sampling_Grmax_Name.h5
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- src/Backend/XGBoost_443structures_100PDFperStructure_xPDF_hypercube_sampling_Grmax.model
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- src/COD_ICSD_XYZs_POMs_unique99/2012944_0_0.9rscale.xyz
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