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Commits on Apr 20, 2025
Release 2.9 (#2765)
sunqm
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Commits on Apr 17, 2025
Make ``fci_dhf_slow.make_rdm1`` Faster (#2775)
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Commits on Apr 16, 2025
Add a general driver for finite difference gradients and hessian (#2774)
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sunqm
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a1f1ff4
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Commits on Apr 14, 2025
fix near-symmetry issue with fromfile/fromstring and add warning
kylebystrom
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Commits on Apr 9, 2025
Bump the cmake minimum requirements to 3.22 (aligned to ubuntu 22.04)
sunqm
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fix kpts_band error
hongzhouye
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sunqm
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ecfc675
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Commits on Apr 3, 2025
Fix libxc interface for passing omega (#2760)
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Commits on Mar 30, 2025
Better initial guess for smearing (#2728)
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hongzhouye
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sunqm
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5944ff2
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Fix DF auxiliary basis assignment for dict and ghost (#2753)
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tberkel
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4962be4
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Important NotImplementedError for sacasscf grad
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MatthewRHermes
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Commits on Mar 28, 2025
fix a bug in ecp parser
wxj6000
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sunqm
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0785373
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fix docstring
jeanwsr
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sunqm
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5966dea
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Fix call to DFUMP2 in init
tberkel
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sunqm
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a0a0670
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Commits on Mar 26, 2025
fix dfmp2
fishjojo
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sunqm
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Support FCIDUMP header ending with `/`
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vyu16
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add dump_flags for NEVPT2 (#2747)
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jeanwsr
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Commits on Mar 20, 2025
Symmetry detection bug due to np.round tolerance (#2715)
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sunqm
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Add linear dependency checks in tddft _lr_eig (#2735)
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sunqm
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672d940
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Commits on Mar 14, 2025
Fixes COSMO-RS functionality (#2733)
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IvanChernyshov
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ef75f41
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Changed wrong < into <=
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mcocdawc
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sunqm
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Very small bug fix in nmr example
henryw7
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sunqm
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Commits on Mar 8, 2025
Update CI runner to ubuntu-latest
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MatthewRHermes
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Commits on Mar 1, 2025
Support "mol.symmetry = 'SO3'" in Mole.build (Fix #1992) (#2709)
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sunqm
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bee0ce2
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Add example for ring CCD (fix #1149)
sunqm
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Commits on Feb 24, 2025
fix a few typo in mcscf
jeanwsr
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sunqm
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6f6d374
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Commits on Feb 23, 2025
UCCSD with density fitting (#2712)
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hczhai
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afdd09f
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Commits on Feb 16, 2025
Various small fixes and updates (#2677)
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sunqm
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9253c88
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twine==6.0.1
wxj6000
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sunqm
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36d5967
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Small fix to avoid crash in URPA for H atom and other systems with zero number of electrons in the beta spin channel
EgorTrushin
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sunqm
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effc026
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Commits on Feb 4, 2025
Analytical PCM Hessian (#2691)
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henryw7
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Commits on Feb 2, 2025
Complex density matrices for DFHF (#2676)
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sunqm
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fb281dd
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Bug fix in C-PCM and SS(V)PE gradient
henryw7
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sunqm
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b7d3ff6
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Commits on Feb 1, 2025
Fix dimension bug in spinor X2C code (#2611)
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sunqm
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d34200c
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Commits on Jan 26, 2025
Fix two links to the libxc website
susilehtola
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sunqm
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ccedc56
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Update default auxiliary basis for def2-mtzvp and def2-mtzvpp
wxj6000
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sunqm
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