| Name | aiida-bigdft JSON |
| Version |
0.3.0
JSON |
| download |
| home_page | None |
| Summary | Translation layer for AiiDA-PyBigDFT |
| upload_time | 2024-01-10 10:32:49 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.7 |
| license | None |
| keywords |
aiida
plugin
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# aiida-bigdft
Translation layer for AiiDA-PyBigDFT
## Installation
```shell
pip install aiida-bigdft
verdi quicksetup # better to set up a new profile
verdi plugin list aiida.calculations # should now show your calculation plugins
```
## Requirements
- A functioning BigDFT installation
- A copy of `bigdft.py` (Available in later versions of BigDFT, but also in this repository at `bigdft/bigdft.py`)
When setting up the BigDFT code, ensure that the executable is set to the `bigdft.py` script.
It is also important to source the `install/bin/bigdftvars.sh` script in your prepend.
```shell
# aiida code prepend
source ${BIGDFT_BUILD_DIR}/install/bin/bigdftvars.sh
```
Where BIGDFT_BUILD_DIR is the directory in which BigDFT was built.
## Usage
To see how calculations can be submitted, see the examples directory:
```shell
verdi daemon start # make sure the daemon is running
cd examples
verdi run examples/example_01.py # run test calculation
verdi process list -a # check record of calculation
```
The plugin also includes verdi commands to inspect its data types:
```shell
verdi data bigdft list
verdi data bigdft export <PK>
```
## WorkChains
The included workchains use the `namespace` format, so inputs should be placed under the
`bigdft` namespace when launching a workchain
## License
MIT
## Contact
bigdft-developers@lists.launchpad.net
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