ASE-QuantumESPRESSO
Extends the functionality of ASE espresso module by providing additional calculators for Quantum ESPRESSO binaries, including pw.x, dos.x, pp.x, and others.
Installation
To install the ASE-QuantumESPRESSO package, you can use pip:
pip install ase-quantumespresso
Workflows using ase-quantumespresso
Please see the ase-quantumespresso
Usage
DFT+U
atoms.info['hubbard_u'] = 'HUBBARD (ortho-atomic)', 'U Mn-3d 5.0', 'U Ni-3d 6.0'
1 maintainer
Metadata
1 maintainer
Release files for ase-quantumespresso 0.0.4
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| ase_quantumespresso-0.0.4.tar.gz | 5.3 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| ase_quantumespresso-0.0.4-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 12.8 kB
Release files / ase_quantumespresso-0.0.4.tar.gz
| Download URL | ase_quantumespresso-0.0.4.tar.gz |
|---|---|
| Size | 5.3 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/5.1.1 CPython/3.9.19
|
Release files / ase_quantumespresso-0.0.4-py3-none-any.whl
| Download URL | ase_quantumespresso-0.0.4-py3-none-any.whl |
|---|---|
| Size | 7.5 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/5.1.1 CPython/3.9.19
|
