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Pull requests list

clean up tmpfiles from _ERIS class
#2325 opened Jul 16, 2024 by cjknight Loading…
2
Use weakref for automatic deletion of tmpfiles (to fix #2318)
#2320 opened Jul 15, 2024 by chillenb Loading…
1
Use the logger instead of stderr for warnings in the pbc modules
#2316 opened Jul 12, 2024 by william-dawson Loading…
2
(local) ISDF module in PySCF
#2314 opened Jul 11, 2024 by NingZhang1 Loading…
1
Superposition of Atomic Potentials (SAP) initial guess implementation for HF-SCF calculations
#2301 opened Jul 4, 2024 by Jondesan Loading…
42
libqcschema: load qcschema json and build scf
#2296 opened Jun 28, 2024 by ajjenkins1 Loading…
21
Add support for fractional coordinates in Cell
#2286 opened Jun 21, 2024 by sunqm Loading…
Optimize fft performance
#2276 opened Jun 19, 2024 by sunqm Loading…
2
Enable pickle serialization
#2269 opened Jun 19, 2024 by sunqm Loading…
traceless quadrupole moment implementation for SCF
#2255 opened Jun 9, 2024 by chillenb Loading… Release 2.7
3
Optimize nuclear hessian
#2241 opened Jun 1, 2024 by sunqm Loading…
2 tasks done
Release 2.7
2
Population analysis for KSCF
#2216 opened May 16, 2024 by hongzhouye Loading… Release 2.7
2
The missing quadrature adjustment in treutler_ahlrichs radial grids
#2186 opened Apr 25, 2024 by sunqm • Draft Release 2.7
7
Implementation of Fixed-Size APC
#2023 opened Jan 14, 2024 by dking072 Loading…
2
fixing frozen for FNO
#2021 opened Jan 11, 2024 by hongzhouye • Draft
9
Add DCSD
#1858 opened Sep 11, 2023 by verena-neufeld • Draft
4
Rewrite _break_dm_spin_symm
#1841 opened Aug 24, 2023 by susilehtola Loading…
1
1
Fixed bugs in 1-RDM for IP-RADC and added ground state 1-RDMs for RADC and UADC
#1824 opened Aug 10, 2023 by BigAvocado Loading…
3
add total_cycles in the mf class enhancement
#1764 opened Jun 13, 2023 by Oceanusity Loading…
4
Boys localization jacobi sweep
#1648 opened Mar 20, 2023 by SUSYUSTC Loading…
1
Save cycle count
#1351 opened Jul 27, 2022 by kfyharukz Loading…
5
Use normalized error basis in DIIS
#1124 opened Dec 8, 2021 by susilehtola Loading…
8
WIP: implement the superposition of fitted atomic potentials guess
#566 opened Mar 24, 2020 by susilehtola Loading…
1
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