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Pull requests: psi4/psi4

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Pull requests list

test einsums env solving
#3163 opened May 2, 2024 by loriab • Draft
9 tasks
QCManyBody in DDD
#3160 opened Apr 23, 2024 by loriab • Draft
9 tasks
SCF_COSX_GUESS: COSX->DirectJK/LinK JK build
#3158 opened Apr 22, 2024 by davpoolechem • Draft
7 of 10 tasks
Least Squares Tensor Hypercontraction (LS-THC) for ERIs (Part 1)
#3157 opened Apr 21, 2024 by andyj10224 Loading…
7 of 8 tasks
33
Libmoinfo rework, part 2
#3155 opened Apr 14, 2024 by TiborGY Loading…
20 tasks done
Interface Psi4 to GauXC's sn-LinK
#3150 opened Mar 22, 2024 by davpoolechem Loading…
8 of 9 tasks
72
Added possibility to pass external hamiltonian
#3149 opened Mar 21, 2024 by timostrunk Loading…
3 of 7 tasks
1
Fix initial cartesian units
#3148 opened Mar 21, 2024 by timostrunk Loading…
6 of 7 tasks
1
3
Orbitals should be multiplied by sqrt(occ) not occ
#3138 opened Feb 24, 2024 by susilehtola Loading…
2 of 9 tasks
1
2
openorbitaloptimizer
#3136 opened Feb 23, 2024 by loriab • Draft
8 tasks
MintsHelper: OMP on helper and getter fxns
#3128 opened Jan 30, 2024 by EricaCMitchell Loading…
9 tasks done
30
try DPD init rework
#3114 opened Dec 22, 2023 by TiborGY • Draft
8 tasks
2
try c++20
#3113 opened Dec 22, 2023 by loriab • Draft
9 tasks
Implement fixed reference variant of DirectJK.
#3111 opened Dec 16, 2023 by susilehtola Loading…
4 of 9 tasks
11
[Draft] MP2-F12
#3110 opened Dec 15, 2023 by EricaCMitchell • Draft
7 of 14 tasks
13
Print final MBIS shell populations and widths
#3102 opened Dec 9, 2023 by kzinovjev Loading…
4 tasks done
3
Reboot - Density Screening Refactor Part 2: Implementation of shell_significant()
#3098 opened Dec 8, 2023 by davpoolechem Loading…
9 tasks
Fixes to SCF_TYPE + SCF_SUBTYPE + SCREENING Combinations
#3060 opened Oct 10, 2023 by davpoolechem Loading…
7 of 8 tasks
Psi4 1.10
7
Pydantic API v2
#3034 opened Aug 24, 2023 by loriab Loading…
9 tasks
Psi4 1.10
4
Cleanup remove_distant_points function.
#3012 opened Jul 12, 2023 by susilehtola Loading…
2 of 9 tasks
2
Begone, ERISieve (Actually!)
#3009 opened Jul 11, 2023 by davpoolechem Loading…
6 of 7 tasks
2
[Draft] DLPNO-CCSD PR
cc For all issues involving the CC module, ground-state energies to response properties. feature Extends an existing Psi feature or develops a new one.
#2915 opened Mar 30, 2023 by andyj10224 • Draft
1 of 10 tasks
Psi4 1.10
63
Refactor libmints::IntegralFactory.electric_field() to return ElectricFieldInt
#2795 opened Nov 24, 2022 by hmacdope Loading…
7 of 8 tasks
Psi4 1.10
1
8
Ensure that initialize_lebedev is called --> Clean up spaghetti in cubature
#2736 opened Oct 5, 2022 by tallakahath Loading…
4 tasks done
1
39
Move incore/OOC decision logic for DPD sorting into a separate function
#2717 opened Sep 11, 2022 by TiborGY Loading…
6 tasks done
3
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