Repository navigation

Commits

History for

onmaster

Commits on Nov 2, 2026
- Fix numerical and API defects (#3532)
  sunqm
  authored
  5ae46b6
Commits on Oct 11, 2026
- Add EOM-EE-CCSD transition dipoles, oscillator strengths and analyze (#3480)
  
  JustinKyleKirkland
  and
  sunqm
  authored
  52f5737
Commits on Oct 6, 2026
- cc: RCCSD(T) lambda and response-density (T) intermediates in C (16x / 14x faster on benzene) (#3470)
  
  authored
  babc1ec
- Add ROMP2, implement correct non-canonical MP2 (#3471)
  
  jeanwsr
  and
  sunqm
  authored
  67d71e5
- Fix two flaky tests (#3484)
  jeanwsr
  authored
  ac46b8e
Commits on Sep 14, 2026
- Analytic nuclear gradients for DF-CCSD and DF-CCSD(T) (#3426)
  
  JustinKyleKirkland
  and
  claude
  authored
  9f1d317
- ignore/fix ruff 0.16 new errors (#3358)
  
  jeanwsr
  and
  sunqm
  authored
  e4bf906
Commits on Aug 19, 2026
- fix(cc): make EOM-GCCSD star contraction gauge-invariant for degenerate roots (#3404)
  psiQAQ
  authored
  ad1d9d2
Commits on Aug 18, 2026
- test(cc): relax rccsd update_amps t1 fingerprint to six places (#3407)
  
  psiQAQ
  and
  unknown
  authored
  85206a8
Commits on Aug 9, 2026
- Fix the mixed-spin dvvVV block of the UCCSD(T) response density (#3387)
  JustinKyleKirkland
  authored
  aa2ad20
Commits on Aug 3, 2026
- Increase a test tolerance threshold (#3368)
  susilehtola
  authored
  3504240
Commits on Jul 15, 2026
- fix(cc): match degenerate EOM left and right roots (#3316)
  
  psiQAQ
  and
  Tridentmatsuno
  authored
  409d929
Commits on Jun 23, 2026
- High order cc improvements (#3255)
  jinyuchem
  authored
  2e5b231
Commits on Jun 13, 2026
- Fix for full test on win (#3252)
  jeanwsr
  authored
  e25114c
Commits on Jun 10, 2026
- handle NamedTemporaryFile on windows (#3229)
  jeanwsr
  authored
  4330efa
Commits on Jun 8, 2026
- Support complex orbitals in GCCSD; enable SOC Hamiltonian for GCCSD (#3225)
  sunqm
  authored
  8f0d691
Commits on Apr 12, 2026
- Edge case for the frozen attribute (#3145)
  sunqm
  authored
  ec5e284
- Allow to skip run() for intermediate instances in a method chain (#3168)
  sunqm
  authored
  6090152
Commits on Dec 7, 2025
- High Performance CCSDT and CCSDTQ Implementation (T1-dressed formalism) (#3049)
  
  jinyuchem
  and
  sunqm
  authored
  8207b63
Commits on Oct 15, 2025
- Fix max_memory in EOM-CCSD kernel
  
  JangidBhavnesh
  authored and
  sunqm
  committed
  774cef0
Commits on Jul 11, 2025
- Low-Memory and Efficient Implementation of RCCSD(T) lambda-equation and RDM Intermediates (#2891)
  jinyuchem
  authored
  c57bdc8
Commits on Jun 16, 2025
- API cleanup and updates (#2814)
  sunqm
  authored
  e4f742b
Commits on Feb 23, 2025
- UCCSD with density fitting (#2712)
  hczhai
  authored
  afdd09f
Commits on Feb 16, 2025
- Various small fixes and updates (#2677)
  sunqm
  authored
  9253c88
Commits on Dec 25, 2024
- Fix CCSD two-particle density matrix for complex orbitals (#2531)
  sunqm
  authored
  745a9ff
Commits on Dec 24, 2024
- A few more small API updates and function improvments (#2573)
  sunqm
  authored
  14c3c54
Commits on Nov 16, 2024
- Fix iterative damping error (#2524)
  mkrompiec
  authored
  903aacb
Commits on Nov 9, 2024
- Fix: add missing conj() to t2 amps in init_amps of gccsd and uccsd routines (#2501)
  rhkim79
  authored
  1761a03
Commits on Oct 19, 2024
- fix uccsd failing for empty active space
  
  fishjojo
  authored and
  sunqm
  committed
  25eaa95
Commits on Aug 26, 2024
- Improve docstring and other fixes (#2377)
  sunqm
  authored
  3ca5a34
- Save cycle count (#1351)
  
  kfyharukz
  and
  sunqm
  authored
  b81f4ac
Commits on Aug 23, 2024
- fix all ruff code C4 warnings
  
  fchapoton
  authored and
  sunqm
  committed
  2b28565
Commits on Aug 5, 2024
- Enable pickle serialization (#2269)
  sunqm
  authored
  1f65ec7
Commits on Jul 18, 2024
- a few more typos fixed
  
  fchapoton
  authored and
  sunqm
  committed
  bf0b1db
Commits on Jul 11, 2024
- another little wave of typos
  
  fchapoton
  authored and
  sunqm
  committed
  604cb13

Breadcrumbs

User selector

Datepicker

Commit history

Commits on Nov 2, 2026

Commits on Oct 11, 2026

Commits on Oct 6, 2026

Commits on Sep 14, 2026

Commits on Aug 19, 2026

Commits on Aug 18, 2026

Commits on Aug 9, 2026

Commits on Aug 3, 2026

Commits on Jul 15, 2026

Commits on Jun 23, 2026

Commits on Jun 13, 2026

Commits on Jun 10, 2026

Commits on Jun 8, 2026

Commits on Apr 12, 2026

Commits on Dec 7, 2025

Commits on Oct 15, 2025

Commits on Jul 11, 2025

Commits on Jun 16, 2025

Commits on Feb 23, 2025

Commits on Feb 16, 2025

Commits on Dec 25, 2024

Commits on Dec 24, 2024

Commits on Nov 16, 2024

Commits on Nov 9, 2024

Commits on Oct 19, 2024

Commits on Aug 26, 2024

Commits on Aug 23, 2024

Commits on Aug 5, 2024

Commits on Jul 18, 2024

Commits on Jul 11, 2024