semvec/pypi-packages huggingface dataset:
aimdfragmentation 1.0.29
AIMD Fragmentation Calculation
Requires Python: ~=3.6
Keywords: AIMD Fragmentation

# Automated Fragmentation AIMD Calculation

[![python version](https://img.shields.io/pypi/pyversions/aimdfragmentation.svg?logo=python&logoColor=white)](https://pypi.org/project/aimdfragmentation)
[![PyPI](https://img.shields.io/pypi/v/aimdfragmentation.svg)](https://pypi.org/project/aimdfragmentation)
[![Build Status](https://travis-ci.com/njzjz/aimdfragmentation.svg?branch=master)](https://travis-ci.com/njzjz/aimdfragmentation)
[![Coverage Status](https://coveralls.io/repos/github/njzjz/aimdfragmentation/badge.svg?branch=master)](https://coveralls.io/github/njzjz/aimdfragmentation?branch=master)
[![codecov](https://codecov.io/gh/njzjz/aimdfragmentation/branch/master/graph/badge.svg)](https://codecov.io/gh/njzjz/aimdfragmentation)

A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).

**Author**: Jinzhe Zeng

**Email**: jzzeng@stu.ecnu.edu.cn

## Requirements
* [OpenBabel](https://github.com/openbabel/openbabel)
* [numpy](https://github.com/numpy/numpy)
* [ASE](https://gitlab.com/ase/ase)
* [GaussianRunner](https://github.com/njzjz/GaussianRunner)

## Installation

### Using pip

```sh
$ pip install aimdfragmentation

```

### Build from source

You should install [Gaussian 16](http://gaussian.com/gaussian16/) and [OpenBabel](http://openbabel.org) first. Then:

```sh
git clone https://github.com/njzjz/aimdfragmentation
cd aimdfragmentation/
pip install .
```

## Example

### Run a Python program

You can see [examples/example.py](examples/example.py) as an example, and run with:

```sh
python example.py
```

### Run MD with LAMMPS

See [njzjz/Pyforce](https://github.com/njzjz/Pyforce) repository and install Pyforce module. Then rename [examples/example.py](examples/example.py) as `force.py` and put it where you run LAMMPS. Add a line in the LAMMPS input file:

```
fix 1 all pyforce C H O
```
gitlab-sync 0.2.8
synchronise GitLab repositories
Requires Python: >=3.6

[![PyPI version](https://badge.fury.io/py/gitlab-sync.svg)](https://badge.fury.io/py/gitlab-sync)
[![Build Status](https://travis-ci.org/Code0x58/gitlab-sync.svg?branch=master)](https://travis-ci.org/Code0x58/gitlab-sync)

# gitlab-sync
This provides the gitlab-sync tool which clones GitLab and updates repositories.


## Config
You will need to have [SSH access configured for GitLab](https://docs.gitlab.com/ee/ssh/), and
have created a [personal access token](https://docs.gitlab.com/ee/api/#personal-access-tokens)
with API access.


The config goes in `~/.config/gitlab-sync.toml` or `~/.gitlab-sync.toml`,
which is [TOML](https://github.com/toml-lang/toml).


```toml
["~/team-x"]
access-token = "9koXpg98eAheJpvBs5tK"
# you can see the paths of groups from the URL on GitLab
paths = [ "path/to/team-x" ]
# strip the common prefix from the given path
strip-path = true
strategy = "mirror"

["~/gitlab"]
# get the gitlab access token from running a command
access-token = ["pass", "GitLab/api-access-token"]

# paths to clone from GitLab, can include slashes for groups/projects
paths = [ "mintel", "obristow" ]
strategy = "mirror"

```


## Usage
```
$ gitlab-sync local-update
```

### Strategies
You have to define a strategy for each local copy you define in config, the
strategy defines what will happen when gitlab-sync runs over the given copy.

#### mirror
 1. delete repositories which no longer exist remotely
 2. move repositories which have been moved remotely
 3. update local repositories
 4. clean local repositories (prune+gc)
 5. clone new repositories

This is good for having a local copy which you can use to perform searches
in using something like [`ag`](https://github.com/ggreer/the_silver_searcher).

The local copies should not be modified by users.


## To do
 * flesh out integration tests
 * cater for new repositories being made locally and pushed remotely
 * compare (toasted-)marshmallow as a replacement for attr+voluptious - marshmallow uses attr
prybar 1.0.0
Create temporary pkg_resources entry points at runtime.
Requires Python: ~=3.6

prybar: Create temporary ``pkg_resources`` entry points at runtime
======================================================================

.. image:: https://travis-ci.org/h4l/prybar.svg?branch=master
    :target: https://travis-ci.org/h4l/prybar
    :alt: CI Status
.. image:: https://readthedocs.org/projects/prybar/badge/?version=latest
    :target: https://prybar.readthedocs.io/en/latest/
    :alt: Documentation Status
.. image:: https://img.shields.io/pypi/status/prybar.svg
    :target: https://pypi.org/project/prybar/
    :alt: PyPI - Status

A Python library to temporarily define ``pkg_resources`` `entry points <ep intro_>`_
at runtime. The primary use case is testing code which works with entry points.

.. _ep intro: https://packaging.python.org/guides/creating-and-discovering-plugins/#using-package-metadata

Installing
----------

.. code:: console

    $ pip install prybar

prybar requires Python 3.6 or greater.

Usage
-----

.. code:: pycon

    >>> import prybar
    >>> from pkg_resources import iter_entry_points
    >>> # Entry point doesn't exist
    >>> list(iter_entry_points('example.hash_types', 'sha256'))
    []
    >>> # With prybar's context manager we can create entry points temporarily
    >>> with prybar.dynamic_entrypoint('example.hash_types',
    ...                                name='sha256', module='hashlib'):
    ...     hash = next(iter_entry_points('example.hash_types', 'sha256')).load()
    ...     hash(b'foo').hexdigest()[:6]
    '2c26b4'
    >>> # And it's gone again
    >>> list(iter_entry_points('example.hash_types', 'sha256'))
    []

See the `full documentation <https://prybar.readthedocs.io/>`_ for more.