| Name | dpdata-abinit JSON |
| Version |
0.0.3
JSON |
| download |
| home_page | |
| Summary | Dpdata plugin of ABINIT hist file |
| upload_time | 2023-06-07 14:12:57 |
| maintainer | |
| docs_url | None |
| author | |
| requires_python | |
| license | |
| keywords |
|
| VCS |
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| bugtrack_url |
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| requirements |
No requirements were recorded.
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# dpdata_abinit
Abinit plugin for dpdata
Install
```
pip install .
```
Usage:
1. Prepare the abinit histfile which contains a set of structures
and the corresponding energies, forces, and stresses. Here we call this file
Abinit_hist_file.abihist
2. Write a python script like this.
```Python
#!/usr/bin/env python3
import dpdata
# load data from the file Abinit_hist_file.abihist
d = dpdata.LabeledSystem("Abinit_hist_file.abihist", format='abihist')
# write to raw file
d.to_deepmd_raw('00.data')
# You can also write to npy file. The data set is splitted into multiple npy files, each containing set_size of samples.
d.to_deepmd_npy('00.data', set_size=2638)
```
3. Run the script
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"description": "# dpdata_abinit\nAbinit plugin for dpdata\n\nInstall\n```\npip install .\n```\n\nUsage:\n\n1. Prepare the abinit histfile which contains a set of structures \nand the corresponding energies, forces, and stresses. Here we call this file\n Abinit_hist_file.abihist\n\n2. Write a python script like this. \n```Python\n#!/usr/bin/env python3\n\nimport dpdata\n# load data from the file Abinit_hist_file.abihist\nd = dpdata.LabeledSystem(\"Abinit_hist_file.abihist\", format='abihist')\n# write to raw file\nd.to_deepmd_raw('00.data')\n# You can also write to npy file. The data set is splitted into multiple npy files, each containing set_size of samples.\nd.to_deepmd_npy('00.data', set_size=2638)\n```\n\n3. Run the script \n",
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