Skip to content

Commit 33fbfa8

Browse files
committed
Update README.md
1 parent c620181 commit 33fbfa8

File tree

1 file changed

+41
-32
lines changed

1 file changed

+41
-32
lines changed

β€ŽREADME.mdβ€Ž

Lines changed: 41 additions & 32 deletions
Original file line numberDiff line numberDiff line change
@@ -6,68 +6,77 @@
66

77
# <div align="center">MDPropTools: MD Property Tools</div>
88

9-
[//]: # ([![Downloads]&#40;https://static.pepy.tech/badge/mdproptools&#41;]&#40;https://pepy.tech/project/mdproptools&#41;)
10-
11-
[//]: # ([![Downloads]&#40;https://static.pepy.tech/badge/mdproptools/month&#41;]&#40;https://pepy.tech/project/mdproptools&#41;)
12-
13-
[//]: # ([![GitHub tag]&#40;https://img.shields.io/github/tag/molmd/mdproptools&#41;]&#40;https://GitHub.com/molmd/mdproptools/tags/&#41;)
9+
[//]: # "[![Downloads](https://static.pepy.tech/badge/mdproptools)](https://pepy.tech/project/mdproptools)"
10+
[//]: # "[![Downloads](https://static.pepy.tech/badge/mdproptools/month)](https://pepy.tech/project/mdproptools)"
11+
[//]: # "[![GitHub tag](https://img.shields.io/github/tag/molmd/mdproptools)](https://GitHub.com/molmd/mdproptools/tags/)"
1412

1513
[![codecov](https://codecov.io/gh/molmd/mdproptools/graph/badge.svg?token=K0I7FLDT6B)](https://codecov.io/gh/molmd/mdproptools)
1614
[![PyPI - Python version](https://img.shields.io/pypi/pyversions/MDPropTools)](https://pypi.org/project/mdproptools)
1715
[![PyPI version](https://img.shields.io/pypi/v/MDPropTools)](https://pypi.org/project/mdproptools)
1816
[![GitHub release](https://img.shields.io/github/v/release/molmd/mdproptools)](https://pypi.org/project/mdproptools)
1917
[![GitHub commit activity](https://img.shields.io/github/commit-activity/m/molmd/mdproptools)](https://github.com/molmd/mdproptools/pulse)
2018

21-
22-
`MDPropTools` is a Python package for computing structural and dynamical properties from
19+
`MDPropTools` is a Python package for computing structural and dynamical properties from
2320
[LAMMPS](https://www.lammps.org/#gsc.tab=0) trajectory and output files.
2421

2522
The supported properties are:
2623

27-
| Category | Property |
28-
|-------------|---------------------------------------------------|
29-
| Structural | Radial distribution function (RDF) |
30-
| | Coordination number |
31-
| | Cluster analysis |
32-
| | Hydration number |
33-
| | Number density |
34-
| Dynamical | Mean square displacement (MSD) |
35-
| | Diffusion coefficient |
36-
| | Ionic conductivity (using Green-Kubo relation) |
37-
| | Viscosity (using Green-Kubo relation) |
38-
| | Residence time |
39-
24+
| Category | Property |
25+
| ---------- | ---------------------------------------------- |
26+
| Structural | Radial distribution function (RDF) |
27+
| | Coordination number |
28+
| | Cluster analysis |
29+
| | Hydration number |
30+
| | Number density |
31+
| Dynamical | Mean square displacement (MSD) |
32+
| | Diffusion coefficient |
33+
| | Ionic conductivity (using Green-Kubo relation) |
34+
| | Viscosity (using Green-Kubo relation) |
35+
| | Residence time |
4036

4137
The release history and changelog can be found in [the changelog](CHANGELOG.md).
4238

4339
## πŸ“¦ Installation
40+
4441
`MDPropTools` can be installed using pip:
45-
````
42+
43+
```
4644
pip install mdproptools
47-
````
45+
```
46+
4847
Or by cloning the repository and running the setup script:
49-
````
48+
49+
```
5050
git clone https://github.com/molmd/mdproptools.git
5151
cd mdproptools
52+
pip install -r requirements.txt
5253
pip install .
53-
````
54-
If you are planning to contribute to the development of `MDPropTools` and need access
54+
```
55+
56+
If you are planning to contribute to the development of `MDPropTools` and need access
5557
to development tools and dependencies, you can install the package with the `dev` extra:
56-
````
58+
59+
```
5760
pip install ".[dev]"
58-
````
61+
```
62+
5963
> [!IMPORTANT]
60-
> `MDPropTools` has been tested using Python 3.7. It is recommended to use this version.
64+
> `MDPropTools` has been tested using Python 3.10. It is recommended to use this version.
65+
66+
## πŸ’» Usage
6167

62-
## πŸ’» Usage
6368
For examples on how to use `MDPropTools`, please see the Jupyter notebooks in the [examples](https://github.com/molmd/mdproptools/tree/master/examples) directory.
6469

65-
## πŸ‘₯ Contributing
70+
## πŸ‘₯ Contributing
71+
6672
All bug reports, suggestions, feedback, and pull requests occurs in the [MDPropTools GitHub repository](https://github.com/molmd/mdproptools). Some contribution guidelines can be found in the [contributing notes](CONTRIBUTING.md).
6773

68-
## πŸ“– Citation
74+
## πŸ“– Citation
75+
6976
If you use `MDPropTools` in your research, please consider citing the following paper:
77+
7078
- Atwi, R., Bliss, M., Makeev, M., & Rajput, N. N. (2022). [MISPR: An automated infrastructure for high-throughput DFT and MD simulations](https://www.nature.com/articles/s41598-022-20009-w). Scientific Reports, 12(1), 1-16.
7179

7280
## πŸ“œ License Information
73-
`MDPropTools` is a free, open-source software package (distributed under the [MIT license](https://github.com/molmd/mdproptools/blob/master/LICENSE)).
81+
82+
`MDPropTools` is a free, open-source software package (distributed under the [MIT license](https://github.com/molmd/mdproptools/blob/master/LICENSE)).

0 commit comments

Comments
Β (0)