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https://github.com/QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
https://github.com/QChASM/AaronTools.py
catalysis compchem computational-chemistry density-functional-theory dft dft-calculations gaussian ir-spectra orca-quantum-chemistry psi4 python quantum-chemistry quantum-chemistry-automation quasi-harmonic-approximation rrho steric-parameters sterimol-parameters thermochemistry vibrational-entropies
Last synced: 3 months ago
JSON representation
Python tools for automating routine tasks encountered when running quantum chemistry computations.
- Host: GitHub
- URL: https://github.com/QChASM/AaronTools.py
- Owner: QChASM
- License: gpl-3.0
- Created: 2019-06-05T20:30:43.000Z (over 5 years ago)
- Default Branch: master
- Last Pushed: 2024-08-01T20:56:15.000Z (3 months ago)
- Last Synced: 2024-08-01T23:09:34.453Z (3 months ago)
- Topics: catalysis, compchem, computational-chemistry, density-functional-theory, dft, dft-calculations, gaussian, ir-spectra, orca-quantum-chemistry, psi4, python, quantum-chemistry, quantum-chemistry-automation, quasi-harmonic-approximation, rrho, steric-parameters, sterimol-parameters, thermochemistry, vibrational-entropies
- Language: Python
- Homepage: https://aarontools.readthedocs.io/en/latest/
- Size: 6.92 MB
- Stars: 37
- Watchers: 4
- Forks: 7
- Open Issues: 3
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Metadata Files:
- Readme: README.md
- License: LICENSE