| Name | pyfhiaims JSON |
| Version |
0.0.7
JSON |
| download |
| home_page | None |
| Summary | An FHI-aims official Python package |
| upload_time | 2025-02-06 15:51:53 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.10 |
| license | MIT |
| keywords |
electronic structure
fhi-aims
|
| VCS |
|
| bugtrack_url |
|
| requirements |
No requirements were recorded.
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No Travis.
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| coveralls test coverage |
No coveralls.
|
# pyfhiaims – an FHI-aims Python suite
## Installation
You can install `pyfhiaims` from PyPI via `pip`:
```bash
pip install pyfhiaims
```
Or, alternatively, you can install it from the main branch of this Git repository:
```bash
git clone https://gitlab.com/FHI-aims-club/pyfhiaims.git
cd pyfhiaims
pip install .
```
## Usage
The main purpose of the package is to provide an interface to build input files
for FHI-aims and to parse its outputs.
The input files can be created in the following way:
* `geometry.in` - build from ASE or pymatgen objects:
```python
from ase.build import bulk
from pyfhiaims.geometry import AimsGeometry
cu = bulk('Cu', 'fcc', a=3.6)
aims_cu = AimsGeometry.from_atoms(cu)
aims_cu.write_file("geometry.in")
```
* `control.in` - build from Python dictionary:
```python
import os
from pyfhiaims.control import AimsControl
# create the dictionary of input parameters
params = {"xc": "pbe",
"species_dir": os.path.join(os.getenv("AIMS_SPECIES_DIR"), "light"),
"k_grid": (7, 7, 7)
}
# create the AimsControl object
control_in = AimsControl(parameters=params)
control_in.write_file(aims_cu)
```
The FHI-aims output file can be parsed in the following way:
```python
from pyfhiaims import AimsStdout
stdout = AimsStdout("aims.out")
```
Then you can access all the parsed results (`stdout.results`),
run metadata (runtime choices and some geometry statistics —
`stdout.metadata`), warnings (`stdout.warnings`), and errors.
Also, `stdout.is_finished_ok` tells if FHI-aims run has been finished
without any errors.
There are several properties defined that make access to different
widely used values easier, like `energy` and `forces`.
Also, the top level keys of `stdout.results` dictionary can be accessed
using dot notation (so run times can be accessed with
`stdout.final["time"]`).
There are many values that are parsed from the `aims.out` file; you are
welcome to explore `stdout.results` dictionary.
## Support
Just write us an issue in the issue tracker!
## Roadmap
To be written...
## Contributing
Contributions are extremely welcome!
## Authors and acknowledgment
The package was written by:
* Tom Purcell
* Andrei Sobolev
## License
The project is licensed under MIT license.
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