Published March 7, 2022
| Version 0.0.1
Software
Open
Nbed
Creators
Description
Initial code release for paper 'A Scalable Approach to Quantum Simulation via Projection-based Embedding'
What's Changed- Setup by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/2
- MVP Installable package with interfaces by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/8
- molecule and orbital plotting functionality added in mol_plot.py file… by @AlexisRalli in https://github.com/UCL-CCS/Nbed/pull/21
- Docstrings for package content by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/25
- Readme by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/28
- Basic CICD by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/32
- issue #26 writing orbital functions complete. Jupyter notebook 2. inc… by @AlexisRalli in https://github.com/UCL-CCS/Nbed/pull/29
- Catch up by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/34
- issue #30 Functions written to modify Hcore and Veff in localized bas… by @AlexisRalli in https://github.com/UCL-CCS/Nbed/pull/31
- Alt hamiltonian outputs by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/33
- tidy up huzinaga rhf by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/42
- lisence and typo in readme badge by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/39
- Michael embedding methods by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/44
- Reduce cicd by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/50
- bug_fixes_and_minor_functionality_added by @AlexisRalli in https://github.com/UCL-CCS/Nbed/pull/48
- Change structure search to utility function #55 by @AlexisRalli in https://github.com/UCL-CCS/Nbed/pull/55
- All or none active atoms by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/57
- fix for error by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/59
- fixed mol_plot.py bugs - issue #61 by @AlexisRalli in https://github.com/UCL-CCS/Nbed/pull/62
- Active space reduction by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/65
- Remove .vscode folder by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/70
- Major corrections and logic updates by @AlexisRalli in https://github.com/UCL-CCS/Nbed/pull/74
- Print Summary & Logs by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/78
- Doc Update ( Try again with a fresh branch) by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/76
- Tests by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/81
- Readthedocs by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/82
- readthedocs yaml file by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/83
- Rhf bug by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/86
- Changelog by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/87
- @m-i-w made their first contribution in https://github.com/UCL-CCS/Nbed/pull/2
- @AlexisRalli made their first contribution in https://github.com/UCL-CCS/Nbed/pull/21
Full Changelog: https://github.com/UCL-CCS/Nbed/commits/v0.0.1
Notes
Nbed enables the application of quauntum simulation algorithms to molecules of arbitrary size. If you use Nbed in your research please cite it.
Files
UCL-CCS/Nbed-v0.0.1.zip
Files
(155.9 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:389d3740d5e24bde0fec4739cafb41a7
|
155.9 kB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/UCL-CCS/Nbed/tree/v0.0.1 (URL)