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Pull requests: psi4/psi4

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Pull requests list

add QM/MM to MDI interface / cmake eigen3 fix
#3342 opened Dec 22, 2025 by alphataubio • Draft
10 of 15 tasks
Py314 and QCSchema v2
#3341 opened Dec 21, 2025 by loriab • Draft
8 of 16 tasks
Psi4 1.11
Nit: do not use double underscores at the beginning of incude guard names
#3327 opened Nov 16, 2025 by TiborGY Loading…
6 tasks done
2
Bump yapf version to v0.43.0
#3326 opened Nov 9, 2025 by TiborGY Loading…
5 tasks done
1
Added Hellmann-Feynman Gradients to NumIntHelper
#3322 opened Oct 14, 2025 by johnppederson Loading…
6 of 7 tasks
Psi4 1.11
5
Update default properties_origin
#3321 opened Oct 7, 2025 by jaclark5 Loading…
3 tasks
1
WIP: Interface to OpenTrustRegion library
#3320 opened Sep 22, 2025 by jonas-greiner Loading…
4 of 8 tasks
29
[DRAFT] DLPNO-CCSDT(Q)!!!
#3315 opened Aug 7, 2025 by andyj10224 Loading…
1
chore(cmake): Deprecate BUILD_SHARED_LIBS as a cache variable
#3313 opened Jul 7, 2025 by LecrisUT Loading…
chore(cmake): Remove some unnecessary policy
#3312 opened Jul 7, 2025 by LecrisUT Loading…
timer file as dict object
#3300 opened May 29, 2025 by loriab • Draft
9 tasks
1
Split JK gradient algorithms to separate files
#3297 opened May 25, 2025 by philipmnel Loading…
5 tasks done
5
Add DFDIRJ+COSX Gradients
#3296 opened May 25, 2025 by philipmnel Loading…
10 tasks done
12
Ext potential vars recording
#3289 opened May 16, 2025 by Awallace3 Loading…
6 of 7 tasks
2
expanding external_potential: diffuse charges
#3272 opened Feb 17, 2025 by loriab • Draft
4 of 7 tasks
Psi4 1.11
Initial MolSym Integration
#3266 opened Jan 24, 2025 by nlk36701 • Draft
9 tasks
13
SAPT(DFT) External Potential
#3257 opened Dec 18, 2024 by Awallace3 Loading…
7 of 9 tasks
7
Increase the cutoff of matrix power in x2c
#3249 opened Dec 7, 2024 by lcyyork Loading…
1 of 9 tasks
Psi4 1.11
1
14
Overhaul Threading Documentation #2407
#3248 opened Dec 1, 2024 by Harishankar14 Loading…
3
Alternate way to add an arbitrary potential to an SCF calculation
#3243 opened Nov 8, 2024 by johnppederson Loading…
6 of 8 tasks
chore: ruff formatter - Part 1
#3234 opened Oct 19, 2024 by PhillCli Loading…
5 of 8 tasks
2
Fsapt qca
#3222 opened Sep 19, 2024 by Awallace3 Loading…
7 tasks done
Options Rewrite
#3220 opened Sep 14, 2024 by JonathonMisiewicz • Draft
9 tasks
Rewrite ras_set cleanup For issues where the goal is to make Psi4 a little cleaner. detci For issues with the DETCI module. libmints For things that are wrong with libmints (but not wavefunction).
#3208 opened Aug 22, 2024 by JonathonMisiewicz Loading…
6 tasks done
Psi4 1.11
Superfunctional Rework
#3203 opened Aug 13, 2024 by KB1RD Loading…
16 tasks
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