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Pull requests: psi4/psi4

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Pull requests list

libmoinfo pt 3
#3177 opened Jun 1, 2024 by TiborGY • Draft
9 tasks
Update liboptions.cc
#3176 opened May 30, 2024 by JonathonMisiewicz Loading…
5 tasks done
3
Fix many compiler warnings
#3175 opened May 30, 2024 by JonathonMisiewicz Loading…
4 tasks done
Psi4 1.10
Support all W integrals
#3174 opened May 28, 2024 by JonathonMisiewicz Loading…
7 of 9 tasks
Psi4 1.10
5
memdf in saptdft
#3173 opened May 23, 2024 by Awallace3 Loading…
9 tasks
SAPT0-D4M
#3172 opened May 22, 2024 by Awallace3 Loading…
9 tasks
separate sapt0 terms in fisapt code
#3171 opened May 22, 2024 by loriab • Draft
9 tasks
Delete unused file: libmints/svd.cc
#3169 opened May 21, 2024 by TiborGY Loading…
6 tasks done
Throw PSIEXCEPTION instead of calling abort() in detci
#3168 opened May 21, 2024 by TiborGY Loading…
6 tasks done
3
Ghost atom and ECPs bug fix
#3167 opened May 20, 2024 by btyrcha Loading…
2 of 8 tasks
7
Make aliases for MGGA_ DFTs and PW91 consistent
#3166 opened May 16, 2024 by KB1RD Loading…
6 tasks done
test einsums env solving
#3163 opened May 2, 2024 by loriab • Draft
9 tasks
QCManyBody in DDD bug driver For issues that are specifically about Psi's driver. external-interface For issues about interfaces with external programs: ADCC, CheMPS2, GDMA, MRCC... schema deploys or develops MolSSI/QCSchema
#3160 opened Apr 23, 2024 by loriab Loading…
20 of 22 tasks
Psi4 1.10
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
36
Interface Psi4 to GauXC's sn-LinK
#3150 opened Mar 22, 2024 by davpoolechem Loading…
8 of 9 tasks
83
Added possibility to pass external hamiltonian
#3149 opened Mar 21, 2024 by timostrunk Loading…
3 of 7 tasks
1
Fix initial cartesian units backport bug
#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
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