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6 | 6 |
|
7 | 7 | # <div align="center">MDPropTools: MD Property Tools</div> |
8 | 8 |
|
9 | | -[//]: # ([](https://pepy.tech/project/mdproptools)) |
10 | | - |
11 | | -[//]: # ([](https://pepy.tech/project/mdproptools)) |
12 | | - |
13 | | -[//]: # ([](https://GitHub.com/molmd/mdproptools/tags/)) |
| 9 | +[//]: # "[](https://pepy.tech/project/mdproptools)" |
| 10 | +[//]: # "[](https://pepy.tech/project/mdproptools)" |
| 11 | +[//]: # "[](https://GitHub.com/molmd/mdproptools/tags/)" |
14 | 12 |
|
15 | 13 | [](https://codecov.io/gh/molmd/mdproptools) |
16 | 14 | [](https://pypi.org/project/mdproptools) |
17 | 15 | [](https://pypi.org/project/mdproptools) |
18 | 16 | [](https://pypi.org/project/mdproptools) |
19 | 17 | [](https://github.com/molmd/mdproptools/pulse) |
20 | 18 |
|
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 |
23 | 20 | [LAMMPS](https://www.lammps.org/#gsc.tab=0) trajectory and output files. |
24 | 21 |
|
25 | 22 | The supported properties are: |
26 | 23 |
|
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 | |
40 | 36 |
|
41 | 37 | The release history and changelog can be found in [the changelog](CHANGELOG.md). |
42 | 38 |
|
43 | 39 | ## π¦ Installation |
| 40 | + |
44 | 41 | `MDPropTools` can be installed using pip: |
45 | | -```` |
| 42 | + |
| 43 | +``` |
46 | 44 | pip install mdproptools |
47 | | -```` |
| 45 | +``` |
| 46 | + |
48 | 47 | Or by cloning the repository and running the setup script: |
49 | | -```` |
| 48 | + |
| 49 | +``` |
50 | 50 | git clone https://github.com/molmd/mdproptools.git |
51 | 51 | cd mdproptools |
| 52 | +pip install -r requirements.txt |
52 | 53 | 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 |
55 | 57 | to development tools and dependencies, you can install the package with the `dev` extra: |
56 | | -```` |
| 58 | + |
| 59 | +``` |
57 | 60 | pip install ".[dev]" |
58 | | -```` |
| 61 | +``` |
| 62 | + |
59 | 63 | > [!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 | +## π» Usage |
61 | 67 |
|
62 | | -## π» Usage |
63 | 68 | For examples on how to use `MDPropTools`, please see the Jupyter notebooks in the [examples](https://github.com/molmd/mdproptools/tree/master/examples) directory. |
64 | 69 |
|
65 | | -## π₯ Contributing |
| 70 | +## π₯ Contributing |
| 71 | + |
66 | 72 | 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). |
67 | 73 |
|
68 | | -## π Citation |
| 74 | +## π Citation |
| 75 | + |
69 | 76 | If you use `MDPropTools` in your research, please consider citing the following paper: |
| 77 | + |
70 | 78 | - 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. |
71 | 79 |
|
72 | 80 | ## π 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)). |
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