semvec/pypi-packages huggingface dataset:
amfpy-python 0.1.5
Absolute Molecule File library extension for python
Keywords: python,modelling,molecule,atom,molecular modelling,bioinformatics

Absolute Molecule File library extension for python. Absolute Molecule File (*.amf) is a specific kind of a filetype that allows people to create molecules and proteins easily. You can access the documentation from [here](https://UDoruk3250.github.io/amf/Documentation)
skrit-r0073rr0r 0.2.6
Python Skrit
Requires Python: >=3.0

# PSkrit

![PyPI - Python Version](https://img.shields.io/pypi/pyversions/skrit-r0073rr0r)
![PyPI - Implementation](https://img.shields.io/pypi/implementation/skrit-r0073rr0r)
[![GitHub forks](https://img.shields.io/github/forks/r0073rr0r/PSkrit)](https://github.com/r0073rr0r/PSkrit/network)
![PyPI - Wheel](https://img.shields.io/pypi/wheel/skrit-r0073rr0r)
[![PyPI version](https://badge.fury.io/py/skrit-r0073rr0r.svg)](https://badge.fury.io/py/skrit-r0073rr0r)
[![GitHub issues](https://img.shields.io/github/issues/r0073rr0r/PSkrit)](https://github.com/r0073rr0r/PSkrit/issues)
[![GitHub stars](https://img.shields.io/github/stars/r0073rr0r/PSkrit)](https://github.com/r0073rr0r/PSkrit/stargazers)

## Install

```
pip install skrit-r0073rr0r
``` 

or

```
pip install -i https://test.pypi.org/simple/ skrit-r0073rr0r
``` 

## Features

- [ ] Litrovacki
- [ ] Utrovachki
- [x] Satrovacki


## Example:

```
from skrit_r0073rr0r import skrit
print(skrit.Skrit().satrovacki('rucka'))
```

***Output***:

`` ckaru ``
colorset-AlexTaran 1.0.1
Colorset management classes
Requires Python: >=3.7

# Colorset 
A set of classes for working with color legends.

## Usage 
To use the library, you need to import it and call the function getLegend(cs_file, sys_cs_file, colorset_used), 
where cs_file is the full name of the main legend XML file, 
sys_cs_file is the full name of the additional legend XML file, 
and colorset_used is the name of the desired legend.

The function returns a tuple legend, colorType, where legend is an object of the class ColorSetNumerical, ColorSetString, or ColorSetAutomatic, depending on the contents of the legend files, and colorType is a string indicating the type of legend from the list ['numerical', 'string', 'automatic'].

The following methods are supported:

show() - displays the contents of the legend in the standard console. 
createDescription() - automatically fills in the description property. 
valueToColor(value) - calculates the integer color code based on the parameter value.

## Required Files 
Main and additional XML files containing the color legends.

## Integration 
The library requires the presence of lxml.etree for operation.

## Related Projects 
The library was developed for use with its own projects.

## Future Plans 
Implementation of the ability to edit legends and save them in XML files. Integration to work with a PostgreSQL database. Preparation of a GUI - a visual legend editor.

## Current Status 
Debugging.
GQCConstraints 1.1.1
This library build on GQCP provides easy to work with utilities in order to perform constrained quantum chemical calculations.
Keywords: quantum chemistry,constraints,GQCP

# GQCConstraints
GQCConstraints or GQCC for short is a python library, based on [GQCP](https://github.com/GQCG/GQCP), that can be used to run several constrained quantum chemical calculations.

Constraint and symmetries are closely related and as such, applying different kind of constraints on quantum chemical calculations can lead to some very interesting insights. 

# Getting started
In order to get started you first of all need a working `GQCP docker container`.

First [install Docker](https://docs.docker.com/get-docker/). Then pull our `GQCP` image to the infrastructure in question.

```bash
docker pull gqcg/gqcp
```

Next, on top of this installation you can install GQCConstraints.

```bash
pip install GQCConstraints
```

To use the code import both GQCPy and GQCConstraints.

```python
import gqcpy
import GQCC
```

## Reasearch

GQCC is a research tool first and foremost. And research for which this library is used can be found here.

- [Constraining chemical wavefunctions](https://github.com/GQCG-res/constraining_chemical_wave_functions)
- [Constrained entanglement](https://github.com/GQCG-res/constrained-entanglement)
- [Constrained NOCI](https://github.com/GQCG-res/constrained-NOCI)
- [Fukui Hubbard](https://github.com/GQCG-res/fukui-hubbard)
- [Spin contamination constraints](https://github.com/GQCG-res/spin-contamination-constraints)
cofunc 0.1.3
Implement a class whose instances hold discretized data representing continuous functions.
Requires Python: >=3.7

cofunc
======

Implement a class that represents a continuous function.



Copyright notice
----------------

Copyright (C) 2013-2023 Daniel Jung.
Contact: proggy-contact@mailbox.org

This program is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the Free
Software Foundation; either version 2 of the License, or (at your option)
any later version.

This program is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
more details.

You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
59 Temple Place, Suite 330, Boston, MA 02111-1307 USA.