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eDFTpy: Embedding & Multiscale Modeling in Python
A creation of PRG
eDFTpy combines Kohn-Sham Density Functional Theory (KS-DFT) and orbital-free DFT (OF-DFT) in an embedding framework, where only weak intermolecular interactions are treated at the OF-DFT level, while strong intramolecular interactions are treated at the KS-DFT level. The code is based on DFTpy and QEpy which have also been developed by PRG at Rutgers University-Newark.
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Release files for edftpy 0.0.1rc0
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Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| edftpy-0.0.1rc0.tar.gz | 4.6 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| edftpy-0.0.1rc0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 4.7 MB
Release files / edftpy-0.0.1rc0.tar.gz
| Download URL | edftpy-0.0.1rc0.tar.gz |
|---|---|
| Size | 4.6 MB |
| Tags | Source |
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Release files / edftpy-0.0.1rc0-py3-none-any.whl
| Download URL | edftpy-0.0.1rc0-py3-none-any.whl |
|---|---|
| Size | 103.5 kB |
| Tags | Python 3 |
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