| Plugin | AiiDA | Python |
|---|---|---|
2.0.0 |
 |
 |
1.1.0 |
 |
 |
aiida-ddec plugin
A DDEC plugin for AiiDA.
Installation
pip install aiida-ddec
Usage
Examples in the examples folder:
test_cp2k_ddec_h2o.py: Run an ENERGY calculation, printing the electron density cube file, and compute the DDEC charges from that
Run tests
git clone https://github.com/lsmo-epfl/aiida-ddec
cd aiida-ddec
pip install -e .['pre-commit','testing']
pytest
If you are changing the inputs of existing tests or need to regenerate test data, place an .aiida-testing-config.yml
file in your repository that points to the required simulation codes:
---
mock_code:
# code-label: absolute path
cp2k-7.1: /path/to/cp2k.sopt
chargemol-09_26_2017: /path/to/Chargemol_09_02_2017_linux_serial
License
MIT
Contact
4 maintainers
Metadata
4 maintainers
Release files for aiida-ddec 2.0.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| aiida_ddec-2.0.0.tar.gz | 435.2 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| aiida_ddec-2.0.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 448.5 kB
Release files / aiida_ddec-2.0.0.tar.gz
| Download URL | aiida_ddec-2.0.0.tar.gz |
|---|---|
| Size | 435.2 kB |
| Tags | Source |
|
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Release files / aiida_ddec-2.0.0-py3-none-any.whl
| Download URL | aiida_ddec-2.0.0-py3-none-any.whl |
|---|---|
| Size | 13.4 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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python-requests/2.31.0
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