https://github.com/yu9824/element_recognition

A package that organizes compositions written as strings into pandas.DataFrames, or conversely, generates compositions from mixing ratios by using only numpy and pandas.
https://github.com/yu9824/element_recognition

element-recognition materials-informatics

Last synced: 10 days ago
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A package that organizes compositions written as strings into pandas.DataFrames, or conversely, generates compositions from mixing ratios by using only numpy and pandas.

• Host: GitHub
• URL: https://github.com/yu9824/element_recognition
• Owner: yu9824
• License: mit
• Created: 2020-09-12T03:43:20.000Z (about 4 years ago)
• Default Branch: main
• Last Pushed: 2022-04-15T01:24:30.000Z (over 2 years ago)
• Last Synced: 2024-08-09T18:18:13.025Z (3 months ago)
• Topics: element-recognition, materials-informatics
• Language: Python
• Homepage: https://pypi.org/project/element-recognition/
• Size: 87.9 KB
• Stars: 2
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# Element Recognition

![python_badge](https://img.shields.io/pypi/pyversions/element-recognition)

![license_badge](https://img.shields.io/pypi/l/element-recognition)

![Total_Downloads_badge](https://pepy.tech/badge/element-recognition)

## What is this.

A package that organizes compositions written as strings into pandas.DataFrames, or conversely, generates compositions from mixing ratios by using only `numpy` and `pandas`.

It works well with [ternary_diagram](https://pypi.org/project/ternary-diagram/) (This makes it easy to generate beautiful ternary diagram.).

Please check it out.

## How to install 

```bash

pip install element-recognition

```

## How to use

If you want to know in details, see [example](https://github.com/yu-9824/element_recognition/tree/main/example).

### Import modules

```python

from element_recognition import get_ratio, make_compositions

```

### ```get_ratio```

This is a function that returns a pandas.DataFrame of mixing ratios given a compound and a raw material.

```python

get_ratio(products = ['Li2La2TiO6'], materials = ['Li2O', 'La2O3', 'TiO2'])

```

```

               Li2O  La2O3  TiO2

    Li2La2TiO6   1.0   1.0   1.0

```

### ```make_compositions```

This function returns the composition formula and the amount of all elements contained as a pandas.DataFrame by giving the raw materials and the mixing ratio.

```python

make_compositions(materials = ['Li2O', 'La2O3', 'TiO2'], ratio = [[1, 2, 3]])

```

```

                H   He   Li   Be    B    C    N     O    F   Ne   Na   Mg   Al   Si    P  ...   Rf   Db   Sg   Bh   Hs   Mt   Ds   Rg   Cn   Nh   Fl   Mc   Lv   Ts   Og

    Li2Ti3La4O13  0.0  0.0  2.0  0.0  0.0  0.0  0.0  13.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  ...  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0

```

## LICENSE

see [LICENSE](https://github.com/yu-9824/element_recognition/tree/main/LICENSE).