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@kottmanj kottmanj released this 16 Mar 10:12
· 130 commits to master since this release
1.8.6
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Learn about vigilant mode.

Update madness_interface.py (#273)
fixing a bug that appears when n_pno is set manually and is smaller than the number of electron pairs. Example N2 with n_pno=3 (triple bond only). Maxrank was then set to zero. Prevent this from happening by forcing maxrank to be at least 1 when auto-assigned.

Autograd usage:

  • changing float_power to power in pow operators to allow for more convenience when using jax instead of autograd (affects mostly osx-arm64 and win systems)

Minor updates:

  • little more convenience in mol.UR and mol.UC in accordance with arXiv:2207.12421
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