Commits

Branch selector

 master

User selector

All users

All time

Commit History

Commits on Apr 21, 2025

• cmake 4.0 compatibility issue (#2777)

  Show description for 9494730
  sunqm

  authored
  9494730

  Copy full SHA for 9494730

Commits on Apr 20, 2025

• Proposal: user-defined basis set aliases (#2776)

  Show description for 019349c
  chillenb

  authored
  019349c

  Copy full SHA for 019349c

• Release 2.9 (#2765)

  sunqm

  authored
  3ece29d

  Copy full SHA for 3ece29d

Commits on Apr 17, 2025

• Make ``fci_dhf_slow.make_rdm1`` Faster (#2775)

  Show description for 7aaee87
  hczhai

  authored
  7aaee87

  Copy full SHA for 7aaee87

Commits on Apr 16, 2025

• Add a general driver for finite difference gradients and hessian (#2774)

  Show description for a1f1ff4
  sunqm

  authored
  a1f1ff4

  Copy full SHA for a1f1ff4

Commits on Apr 14, 2025

• fix near-symmetry issue with fromfile/fromstring and add warning

  

  kylebystrom

  authored and

  sunqm

  committed
  b688584

  Copy full SHA for b688584

Commits on Apr 9, 2025

• Bump the cmake minimum requirements to 3.22 (aligned to ubuntu 22.04)

  sunqm

  committed
  371affb

  Copy full SHA for 371affb

• fix kpts_band error

  

  hongzhouye

  authored and

  sunqm

  committed
  ecfc675

  Copy full SHA for ecfc675

Commits on Apr 3, 2025

• Fix libxc interface for passing omega (#2760)

  Show description for e518e2b
  jeanwsr

  authored
  e518e2b

  Copy full SHA for e518e2b

Commits on Mar 30, 2025

• Better initial guess for smearing (#2728)

  Show description for 5944ff2
  

  hongzhouye

  and

  sunqm

  authored
  5944ff2

  Copy full SHA for 5944ff2

• Fix DF auxiliary basis assignment for dict and ghost (#2753)

  Show description for 4962be4
  tberkel

  authored
  4962be4

  Copy full SHA for 4962be4

• Important NotImplementedError for sacasscf grad

  Show description for 734d9a2
  

  MatthewRHermes

  authored and

  sunqm

  committed
  734d9a2

  Copy full SHA for 734d9a2

Commits on Mar 28, 2025

• fix a bug in ecp parser

  

  wxj6000

  authored and

  sunqm

  committed
  0785373

  Copy full SHA for 0785373

• fix docstring

  

  jeanwsr

  authored and

  sunqm

  committed
  5966dea

  Copy full SHA for 5966dea

• Fix call to DFUMP2 in init

  

  tberkel

  authored and

  sunqm

  committed
  a0a0670

  Copy full SHA for a0a0670

Commits on Mar 26, 2025

• fix dfmp2

  

  fishjojo

  authored and

  sunqm

  committed
  e9de15a

  Copy full SHA for e9de15a

• Support FCIDUMP header ending with `/`

  Show description for 67ee1ab
  

  vyu16

  authored and

  sunqm

  committed
  67ee1ab

  Copy full SHA for 67ee1ab

• add dump_flags for NEVPT2 (#2747)

  Show description for 415b0c3
  jeanwsr

  authored
  415b0c3

  Copy full SHA for 415b0c3

Commits on Mar 20, 2025

• Symmetry detection bug due to np.round tolerance (#2715)

  Show description for b1c3fd4
  sunqm

  authored
  b1c3fd4

  Copy full SHA for b1c3fd4

• Add linear dependency checks in tddft _lr_eig (#2735)

  Show description for 672d940
  sunqm

  authored
  672d940

  Copy full SHA for 672d940

Commits on Mar 14, 2025

• Fixes COSMO-RS functionality (#2733)

  Show description for ef75f41
  IvanChernyshov

  authored
  ef75f41

  Copy full SHA for ef75f41

• Changed wrong < into <=

  Show description for 23057fd
  

  mcocdawc

  authored and

  sunqm

  committed
  23057fd

  Copy full SHA for 23057fd

• Very small bug fix in nmr example

  

  henryw7

  authored and

  sunqm

  committed
  ba5edaf

  Copy full SHA for ba5edaf

Commits on Mar 8, 2025

• Update CI runner to ubuntu-latest

  Show description for 0d83af7
  

  MatthewRHermes

  authored and

  sunqm

  committed
  0d83af7

  Copy full SHA for 0d83af7

Commits on Mar 1, 2025

• Support "mol.symmetry = 'SO3'" in Mole.build (Fix #1992) (#2709)

  Show description for bee0ce2
  sunqm

  authored
  bee0ce2

  Copy full SHA for bee0ce2

• Add example for ring CCD (fix #1149)

  sunqm

  committed
  7a441e0

  Copy full SHA for 7a441e0

Commits on Feb 24, 2025

• fix a few typo in mcscf

  

  jeanwsr

  authored and

  sunqm

  committed
  6f6d374

  Copy full SHA for 6f6d374

Commits on Feb 23, 2025

• UCCSD with density fitting (#2712)

  Show description for afdd09f
  hczhai

  authored
  afdd09f

  Copy full SHA for afdd09f

Commits on Feb 16, 2025

• Various small fixes and updates (#2677)

  Show description for 9253c88
  sunqm

  authored
  9253c88

  Copy full SHA for 9253c88

• twine==6.0.1

  

  wxj6000

  authored and

  sunqm

  committed
  36d5967

  Copy full SHA for 36d5967

• Small fix to avoid crash in URPA for H atom and other systems with zero number of electrons in the beta spin channel

  

  EgorTrushin

  authored and

  sunqm

  committed
  effc026

  Copy full SHA for effc026

Commits on Feb 4, 2025

• Analytical PCM Hessian (#2691)

  Show description for f2c2d3f
  henryw7

  authored
  f2c2d3f

  Copy full SHA for f2c2d3f

Commits on Feb 2, 2025

• Complex density matrices for DFHF (#2676)

  Show description for fb281dd
  sunqm

  authored
  fb281dd

  Copy full SHA for fb281dd

• Bug fix in C-PCM and SS(V)PE gradient

  

  henryw7

  authored and

  sunqm

  committed
  b7d3ff6

  Copy full SHA for b7d3ff6

Commits on Feb 1, 2025

• Fix dimension bug in spinor X2C code (#2611)

  Show description for d34200c
  sunqm

  authored
  d34200c

  Copy full SHA for d34200c