1 Pull request opened by 1 person

• cmake v4 ecosystem

  #3305 opened Jun 9, 2025

2 Issues closed by 1 person

• Ghost atoms use ECP

  #1968 closed Jun 14, 2025

• after libint2 merge

  #1940 closed Jun 14, 2025

26 Unresolved conversations

Sometimes conversations happen on old items that aren’t yet closed. Here is a list of all the Issues and Pull Requests with unresolved conversations.

• assess sapt-calling names

  #1835 commented on Jun 14, 2025 • 0 new comments

• Finite Temperature DFT

  #1646 commented on Jun 14, 2025 • 0 new comments

• full tests

  #1841 commented on Jun 14, 2025 • 0 new comments

• after DDD merge

  #2516 commented on Jun 14, 2025 • 0 new comments

• Low-memory DIIS/SAD

  #2576 commented on Jun 14, 2025 • 0 new comments

• Is ccCA-PS3 composite method available in PSI4?

  #2157 commented on Jun 14, 2025 • 0 new comments

• Move `normal_modes_write` out of findif

  #2055 commented on Jun 14, 2025 • 0 new comments

• PetiteList.sotoao() Incorrect

  #1763 commented on Jun 14, 2025 • 0 new comments

• Libint2 2022 Strategy

  #2442 commented on Jun 14, 2025 • 0 new comments

• Investigate `std::fill` collapse for `compute_Vx`

  #2846 commented on Jun 14, 2025 • 0 new comments

• Documentation maintenance for 1.4

  #2109 commented on Jun 14, 2025 • 0 new comments

• turn on DFT grid pruning

  #1787 commented on Jun 14, 2025 • 0 new comments

• WIP: Tentative libxc master branch support

  #1904 commented on Jun 14, 2025 • 0 new comments

• CCSD frequency-dependent first hyperpolarizabilities

  #2043 commented on Jun 14, 2025 • 0 new comments

• Multipole external potential machinery

  #2069 commented on Jun 14, 2025 • 0 new comments

• [WIP] numerical PCM solver

  #2076 commented on Jun 14, 2025 • 0 new comments

• DFT extrapolation using CBS

  #2132 commented on Jun 14, 2025 • 0 new comments

• Add PNO and PNO++ CCLR simulation code

  #2151 commented on Jun 14, 2025 • 0 new comments

• driver import reorganization: top-level and partial proc

  #2617 commented on Jun 14, 2025 • 0 new comments

• CFMM Part 1/3: Add Libfmm and Multipole Translation and Rotation Functions

  #2665 commented on Jun 14, 2025 • 0 new comments

• Refactor `libmints::IntegralFactory.electric_field()` to return ElectricFieldInt

  #2795 commented on Jun 14, 2025 • 0 new comments

• Pydantic API v2

  #3034 commented on Jun 14, 2025 • 0 new comments

• MP2-F12

  #3110 commented on Jun 11, 2025 • 0 new comments

• MintsHelper: OMP on helper and getter fxns

  #3128 commented on Jun 14, 2025 • 0 new comments

• QCManyBody in DDD

  #3160 commented on Jun 14, 2025 • 0 new comments

• separate sapt0 terms in fisapt code

  #3171 commented on Jun 14, 2025 • 0 new comments