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Pull requests: psi4/psi4

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Pull requests list

cmake v4 ecosystem
#3305 opened Jun 9, 2025 by loriab • Draft
2 of 9 tasks
Psi4 1.10
remove old dftd3 and gcp interfaces external-interface For issues about interfaces with external programs: ADCC, CheMPS2, GDMA, MRCC...
#3302 opened May 30, 2025 by loriab Loading…
7 of 10 tasks
Psi4 1.10
timer file as dict object
#3300 opened May 29, 2025 by loriab • Draft
9 tasks
1
Replace Several Pseudo-Ints In libdpd
#3299 opened May 27, 2025 by JonathonMisiewicz Loading…
5 tasks done
Psi4 1.10
4
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
9
tidy and document QCVariables intf, throw conv err geometric
#3295 opened May 24, 2025 by loriab Loading…
8 of 11 tasks
1
2
DLPNO-CCSD(T)
#3293 opened May 21, 2025 by andyj10224 Loading…
6 of 12 tasks
Psi4 1.11
5
Adding ZORA
#3292 opened May 20, 2025 by NathanGillispie Loading…
3 of 12 tasks
4
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
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 1.10
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
SAPT(DFT) auto compute GRAC
#3232 opened Oct 11, 2024 by Awallace3 Loading…
6 of 7 tasks
Psi4 1.10
65
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 1.10
Superfunctional Rework
#3203 opened Aug 13, 2024 by KB1RD Loading…
16 tasks
SAPT0-D4M
#3172 opened May 22, 2024 by Awallace3 Loading…
3 of 9 tasks
Psi4 1.10
5
separate sapt0 terms in fisapt code
#3171 opened May 22, 2024 by loriab • Draft
9 tasks
Psi4 1.11
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…
26 tasks done
Psi4 1.10
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