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