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Releases: HaoZeke/wailord

Wailmer: LVL 5

27 Dec 16:38
@HaoZeke HaoZeke
v0.0.2
6ea03dd
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HaoZeke Rohit Goswami
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Wailmer: LVL 5 Latest
Latest
  • Bugfix release
  • Added VPT2 calculations
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Wailmer: Quantum Chem Basics

15 Dec 08:05
@HaoZeke HaoZeke
v0.0.1
c5c0f57
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Wailmer: Quantum Chem Basics

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!

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