Commits

Commits on Sep 20, 2026

Secondary grids for SCF response functions (#3439)
jeanwsr
authored
08235bf

Commits on Sep 18, 2026

Unignore a few ruff rules (#3455)
jeanwsr
authored
0b8e5e0
add file condition for linux/mac ci

jeanwsr
authored and
sunqm
committed
8fc752a

Commits on Sep 14, 2026

ignore/fix ruff 0.16 new errors (#3358)

jeanwsr
and
sunqm
authored
e4bf906

Commits on Sep 10, 2026

Fix state-specific mcpdft (#3440)
jeanwsr
authored
8b11d21

Commits on Aug 25, 2026

fix two problem mentioned in pr 3393

jeanwsr
authored and
sunqm
committed
daef6a8

Commits on Aug 23, 2026

update multi thread test

jeanwsr
authored and
sunqm
committed
83a2227

Commits on Aug 8, 2026

support DOS via ASE (#3376)
jeanwsr
authored
2d97030

Commits on Aug 6, 2026

fix issue 3063

jeanwsr
authored and
sunqm
committed
2437de1

Commits on Aug 4, 2026

Fix basis projection in nearly linearly dependent basis sets (#3333)
jeanwsr
authored
8496d69

Commits on Jul 27, 2026

Fix ft_aopair/ft_ao silent broadcasting error for 1D Gv (#3340)
jeanwsr
authored
21256e8

Commits on Jul 17, 2026

allow customizing functional by param name (#3323)
jeanwsr
authored
a1fcdb0

Commits on Jul 15, 2026

remove a few unused variables

jeanwsr
authored and
sunqm
committed
706ce0f

Commits on Jun 22, 2026

use newer pyberny and numpy in ci (#3279)
jeanwsr
authored
4d4f38f

Commits on Jun 13, 2026

Fix for full test on win (#3252)
jeanwsr
authored
e25114c
Loosen some tests in adc, gw and tdscf (#3247)
jeanwsr
authored
b90df14

Commits on Jun 10, 2026

handle NamedTemporaryFile on windows (#3229)
jeanwsr
authored
4330efa

Commits on Jun 7, 2026

use dll wrappers on windows (#3241)
jeanwsr
authored
d6af026

Commits on May 24, 2026

handle stderr on win

jeanwsr
authored and
sunqm
committed
f9ecb25

Commits on Apr 25, 2026

use abs
jeanwsr
committed
1775df6
fix rotor type
jeanwsr
committed
482848d

Commits on Mar 18, 2026

dump nelecas in mcscf chkfile (#3164)
jeanwsr
authored
16af807

Commits on Oct 20, 2025

add m06-hf

jeanwsr
authored and
sunqm
committed
e4da0ea

Commits on Sep 22, 2025

move state_average_mix to CASBase (#2968)
jeanwsr
authored
26f6ab0
temporary fix for ci build fail

jeanwsr
authored and
sunqm
committed
8d3359c

Commits on Jul 8, 2025

make CASCI flags consistent with CASSCF (#2887)
jeanwsr
authored
9eb16fd

Commits on Jul 5, 2025

use atom_pure_symbol for geometric elem (#2885)
jeanwsr
authored
b6b43c7

Commits on Jun 13, 2025

remove help-dummy.o

jeanwsr
authored and
sunqm
committed
58598b3

Commits on Jun 12, 2025

fix input atom with zmat file (#2849)
jeanwsr
authored
e1797ee

Commits on May 17, 2025

fix a typo in numint

jeanwsr
authored and
sunqm
committed
728e4e9

Commits on Apr 22, 2025

fix error message for functional prefix

jeanwsr
authored and
sunqm
committed
f5f71fb

Commits on Apr 3, 2025

Fix libxc interface for passing omega (#2760)
jeanwsr
authored
e518e2b

Commits on Mar 28, 2025

fix docstring

jeanwsr
authored and
sunqm
committed
5966dea

Commits on Mar 26, 2025

add dump_flags for NEVPT2 (#2747)
jeanwsr
authored
415b0c3

Commits on Feb 24, 2025

fix a few typo in mcscf

jeanwsr
authored and
sunqm
committed
6f6d374