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Commits on Jan 7, 2025

• Benchmark in nightly build (#295)

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• update examples

  

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Commits on Dec 28, 2024

• Refactor Hessian classes (#290)

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Commits on Dec 20, 2024

• Release v1.2.1 (first release under Apache 2.0) (#292)

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Commits on Dec 17, 2024

• bugfix and improve prop calculations

  

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Commits on Dec 16, 2024

• CI on multi-GPU runner (#285)

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Commits on Dec 13, 2024

• Support multi-GPU for direct SCF algorithms (#276)

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Commits on Dec 12, 2024

• Set default conv_tol_cpscf && refactor uhf class (#283)

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• search libxc in .local/lib

  

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Commits on Dec 11, 2024

• support non-symmetric int3c2e (#280)

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Commits on Dec 9, 2024

• Release v1.2 (#274)

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Commits on Dec 6, 2024

• Multi-GPU for DF Gradient and Hessian (#270)

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Commits on Dec 4, 2024

• Minor optimization in Rys integrals (#262)

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Commits on Nov 29, 2024

• Add unit tests of checking consistency of NMR, polarizability, and IR with PySCF (#261)

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Commits on Nov 28, 2024

• Multi-GPU for DF and DFT (#252)

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Commits on Nov 27, 2024

• Unroll multiple int3c2e integrals (#257)

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Commits on Nov 21, 2024

• Bugfixes and improvements in Hessian and solvents models (#253)

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• bugfix

  

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Commits on Nov 19, 2024

• Update eval_ao for the compatibility with PySCF (#250)

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Commits on Nov 13, 2024

• Customize grids for CPHF (#244)

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Commits on Nov 12, 2024

• Refactor _VHFOpt and _GDFTOpt (#240)

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Commits on Nov 11, 2024

• added an example of bsse

  

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Commits on Nov 2, 2024

• Calculate dm if it is not given in solvent_mf.get_fock()

  

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Commits on Oct 30, 2024

• Bugfix: to_cpu, uks gradient, and grid_response (#230)

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Commits on Oct 13, 2024

• avoid rebuild int3c2e

  

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Commits on Oct 7, 2024

• Update dft_driver.py (#220)

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Commits on Sep 27, 2024

• compatiability with pyscf 2.7.0 (#216)

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Commits on Sep 22, 2024

• bugfix: error in int2c2e (#212)

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• bugfix: lazy get cusolver handle (#213)

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Commits on Sep 18, 2024

• Add esp charge and resp charge (#208)

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Commits on Sep 17, 2024

• skip building gint, gvhf, ... when building libxc (#210)

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Commits on Sep 14, 2024

• typo in build_wheels.sh (#209)

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Commits on Sep 3, 2024

• release v1.0.2 (#206)

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Commits on Aug 30, 2024

• Bugfix: save density when spin unrestricted (#205)

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• customize radii (#202)

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