SEAMM Psi4 Plug-in
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
Free software: BSD-3-Clause
Documentation: https://molssi-seamm.github.io/psi4_step/index.html
Features
About 100 methods supported, including HF, DFT, coupled-cluster, CI and MCSCF
About DFT functionals supported.
Wide range of basis sets.
Single-point energy.
Geometry optimization.
Second derivatives of the energy.
Results can be stored in flowchart variables or tables.
Acknowledgements
This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award OAC-1547580 and CHE-2136142.
History
2021.2.11 (11 February 2021)
Updated the README file to give a better description.
Updated the short description in setup.py to work with the new installer.
Added keywords for better searchability.
2021.2.4 (4 February 2021)
Updated for compatibility with the new system classes in MolSystem 2021.2.2 release.
2020.12.5 (5 December 2020)
Internal: switching CI from TravisCI to GitHub Actions, and in the process moving documentation from ReadTheDocs to GitHub Pages where it is consolidated with the main SEAMM documentation.
2020.11.2 (2 November 2020)
Updated to be compatible with the new command-line argument handling.
2020.9.28 (28 September 2020)
Improved handling of results
Selection depends on both calculation and method.
Arrays can be stored in variables (but not tables!).
Multipoles gathered as arrays rather than a large number of scalars.
2020.8.1 (1 August 2020)
Fixed minor bugs.
2020.7.3 (24 July 2020)
Added control options for number of threads and amount of memory to use.
2020.7.2 (23 July 2020)
First pass at specifying number of threads and amount of memory.
2020.7.1 (23 July 2020)
Added substep for optimization.
2020.7.0 (21 July 2020)
First release on PyPI of initial working version.
1 maintainer
Metadata
1 maintainer
Release files for psi4-step 2021.10.13
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| psi4_step-2021.10.13.tar.gz | 57.2 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| psi4_step-2021.10.13-py2.py3-none-any.whl | Python 3, Python 2 | none | any | Details |
Total release size: 97.6 kB
Release files / psi4_step-2021.10.13.tar.gz
| Download URL | psi4_step-2021.10.13.tar.gz |
|---|---|
| Size | 57.2 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/3.4.2 importlib_metadata/4.8.1 pkginfo/1.7.1 requests/2.26.0 requests-toolbelt/0.9.1 tqdm/4.62.3 CPython/3.9.7
|
Release files / psi4_step-2021.10.13-py2.py3-none-any.whl
| Download URL | psi4_step-2021.10.13-py2.py3-none-any.whl |
|---|---|
| Size | 40.4 kB |
| Tags | Python 2 Python 3 |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
8e2298201fa8a59f2299e1c60d03ab048f7089a8be8cee2b2b06f0918cd22cff
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/3.4.2 importlib_metadata/4.8.1 pkginfo/1.7.1 requests/2.26.0 requests-toolbelt/0.9.1 tqdm/4.62.3 CPython/3.9.7
|
