Published December 15, 2020
| Version v0.0.1
Software
Open
HaoZeke/wailord: Wailmer: Quantum Chem Basics
Description
This release completes the following workflows (output --> dataframes):
- IR Spectra
- Energy surfaces (geometry / param)
- Single point calculations
- Multi-run generators
Also includes generic syntax helpers for block and keyword inputs, along with validated input generators for the workflows described above. First Zenodo release!
Files
HaoZeke/wailord-v0.0.1.zip
Files
(2.6 MB)
| Name | Size | Download all |
|---|---|---|
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md5:7466c581e9932cf8794ed8e062041abb
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2.6 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/HaoZeke/wailord/tree/v0.0.1 (URL)