aiida-nwchem
AiiDA-NWChem is the AiiDA plugin for the NWChem code.
The plugin provides support for the following calculation tasks:
- energy
- optimize
- freq
...using these theory types:
- scf
- dft
- NWPW Band
- NWPW PSPW
- TCE
Compatibility matrix
The matrix below shows the versions of aiida-core and Python with which the plugin is compatible for various plugin version ranges:
| Plugin | AiiDA | Python |
|---|---|---|
v3.0 < v4.0 |
 |
 |
v2.0 < v3.0 |
 |
 |
Documentation
The documentation for this package can be found on Read the Docs at http://aiida-nwchem.readthedocs.io/en/latest/
Acknowledgements
This work is supported by the MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation.
3 maintainers
Metadata
3 maintainers
Release files for aiida-nwchem 3.0.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| aiida_nwchem-3.0.1.tar.gz | 17.4 kB | Without provenance | Details for aiida_nwchem-3.0.1.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| aiida_nwchem-3.0.1-py3-none-any.whl | Python 3 | none | any | Details for aiida_nwchem-3.0.1-py3-none-any.whl |
Total release size: 33.5 kB
Release files / aiida_nwchem-3.0.1.tar.gz
| Download URL | aiida_nwchem-3.0.1.tar.gz |
|---|---|
| Size | 17.4 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
9c9c13b5e46e3b94c65ce4f0f3391bd4afeb854046918c45ebff67b12ecb0373
|
|
BLAKE2b-256 checksum How to use checksums |
32f1be5a54e34a447d966bb34d174fe66cfb3d37e9ab4b4ec7ea0ca872b47ffa
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
python-requests/2.31.0
|
Release files / aiida_nwchem-3.0.1-py3-none-any.whl
| Download URL | aiida_nwchem-3.0.1-py3-none-any.whl |
|---|---|
| Size | 16.1 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
e25c2bc9075a0fa95d531e50884ceca1416cbfa836dd08ddfe7cee2316e70d30
|
|
BLAKE2b-256 checksum How to use checksums |
0fd41a8420591f14615dc2eb814eca552ee13d0f6566ad7ed9b6c39ca120fb66
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
python-requests/2.31.0
|
Security for aiida-nwchem 3.0.1
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
No provenance found
None of the files in this release were uploaded with provenance metadata.
A note on package security
PyPI is a repository for distributing packages, not a service for auditing them. While third-party security researchers and our staff do their best to detect and remove malicious packages, PyPI cannot guarantee the quality, security or suitability of any given package.
To learn more about protecting yourself from malicious actors, visit our package security documentation.
