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NLESC-JCER / QMCTorch

Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
https://qmctorch.readthedocs.io/
Apache License 2.0
23 stars 2 forks source link

PyQuante2 Backend #123

Open NicoRenaud opened 3 years ago

NicoRenaud commented 3 years ago

PySCF is not supported on windows and ADF should but I can't test it atm. One solution would be to support pyquante2 as backend which apparently builds on windows (pure python version) : https://github.com/rpmuller/pyquante2

NicoRenaud commented 3 years ago

Pyquante only supports python3.6 and doesn't seem to give easy access to the basis set information ....