AiiDA plugin for the Gaussian quantum chemistry software
Project description
aiida-gaussian
AiiDA plugin for the Gaussian quantum chemistry software
Features
Gaussian input can be provided as a python dictionary following the convention defined by pymatgen
parameters = {
'functional':'PBE1PBE',
'basis_set':'6-31g',
'charge': 0,
'multiplicity': 1,
'link0_parameters': {
'%chk':'aiida.chk',
'%mem':"1024MB",
'%nprocshared': 4,
},
'route_parameters': {
'nosymm': None,
'output':'wfx',
'opt': 'tight',
},
'input_parameters': { # appended at the end of the input
'output.wfx':None
},
}
Specifying key: None adds only the keyword without the equals sign.
Multiple link1 sections are allowed through the extra_link1_sections parameter but this is discouraged and steps should be separated into AiiDA workflow steps.
Additionally, simple plugins to submit the Gaussian utilities formchk and cubegen are provided.
Installation
pip install aiida-gaussian
Usage
A quick demo of how to submit a calculation:
verdi daemon start # make sure the daemon is running
cd examples
verdi run example.py # submit test calculation
verdi process list -a # check status of calculation
License
MIT
Contact
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
File details
Details for the file aiida-gaussian-0.2.0.tar.gz.
File metadata
- Download URL: aiida-gaussian-0.2.0.tar.gz
- Upload date:
- Size: 8.1 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.1.1 pkginfo/1.5.0.1 requests/2.22.0 setuptools/41.4.0 requests-toolbelt/0.9.1 tqdm/4.36.1 CPython/3.7.4
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | b6fd97644b3424ebb9ce95ecb0dd0096c387977e9811f1ee8bb251f7a57d78d6 |
|
| MD5 | 665c016de8d9fb0d27fd4bc115a9761d |
|
| BLAKE2b-256 | a77bcd145ed98bb7d067b8451275b78d1a121eb23c8f6b9abdfca4327c834fad |
File details
Details for the file aiida_gaussian-0.2.0-py3-none-any.whl.
File metadata
- Download URL: aiida_gaussian-0.2.0-py3-none-any.whl
- Upload date:
- Size: 12.7 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.1.1 pkginfo/1.5.0.1 requests/2.22.0 setuptools/41.4.0 requests-toolbelt/0.9.1 tqdm/4.36.1 CPython/3.7.4
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 7c968950300ebc7167b8a3e7fec6a7396c0dc7b5aaa0845ec30b92d8e8578ce0 |
|
| MD5 | 162d53605121d5c0ea7a028880058453 |
|
| BLAKE2b-256 | a211512f7e5a34d021e83f88c8445d67efc83da22c862186cbeb330fa88baf79 |
