Commits

History for

Commits on Jun 11, 2024

Remove libint1 and erd integral engines. (#2503 )

jturney
and
loriab
committedJun 11, 2024

Commits on Jun 5, 2024

require c++20 (#3113 )
loriab
committedJun 5, 2024

Commits on May 1, 2024

bump to cmake 3.19, einsums 0.5 (#3162 )
loriab
committedMay 1, 2024

Commits on Apr 10, 2024

Modernize relativistic potential (#3153 )
JonathonMisiewicz
committedApr 10, 2024

Commits on Apr 8, 2024

test docs build (#3152 )
loriab
committedApr 8, 2024

Commits on Mar 22, 2024

add integratorxx to buildsys (#3041 )
loriab
committedMar 22, 2024

Commits on Jan 18, 2024

choose libint v2.8.1 (#3107 )
loriab
committedJan 18, 2024

Commits on Dec 19, 2023

fix libxc min (#3103 )
loriab
committedDec 19, 2023

Commits on Dec 5, 2023

Adds r2SCAN hybrids; r2SCAN-3c and B97-3c (#2842 )

hokru
and
loriab
committedDec 5, 2023

Commits on Dec 3, 2023

try minimally changed Libint2 (#3047 )
loriab
committedDec 3, 2023

Commits on Nov 27, 2023

build helper, take 2 (#3021 )
loriab
committedNov 27, 2023

Commits on Nov 21, 2023

Move variables before if/else (#3078 )
EricaCMitchell
committedNov 21, 2023

Commits on Nov 6, 2023

add Einsums to build system (#3050 )

loriab
and
jturney
committedNov 6, 2023

Commits on Nov 3, 2023

try new qcfractal 0.50 (#3049 )
loriab
committedNov 3, 2023

Commits on Oct 4, 2023

qcarchive tag, protocol passing (#3013 )
loriab
committedOct 4, 2023

Commits on Aug 21, 2023

pull all py-side physconst from single instance (#3027 )
loriab
committedAug 21, 2023

Commits on Aug 20, 2023

update to qcengine v0.28 (#3022 )
loriab
committedAug 20, 2023

Commits on Aug 11, 2023

Update gdma to v2.3; convert to runtime (#2968 )
loriab
committedAug 11, 2023

Commits on Aug 3, 2023

adapt for pydantic v1 and v2 (#3019 )
loriab
committedAug 3, 2023

Commits on Jul 5, 2023

Begone, ERISieve (Kind of)! (#2974 )

committedJul 5, 2023

Commits on May 15, 2023

Fix bug in lpb fock routine and update tests (#2963 )
mfherbst
committedMay 15, 2023

Commits on May 9, 2023

Commits on May 8, 2023

update PCMSolver interface to v1.2.3 (#2903 )
loriab
committedMay 8, 2023

Commits on May 2, 2023

modernize paths and bugfixes (#2948 )
loriab
committedMay 2, 2023
optional fortran compiler, adjustable cmake config installation (#2946 )
loriab
committedMay 2, 2023

Commits on May 1, 2023

Fix for QCFractal next beta10 (#2929 )
loriab
committedMay 1, 2023
Bump adcc version, update reference data, check runtime version (#2944 )
maxscheurer
committedMay 1, 2023

Commits on Apr 12, 2023

Extend ddx interface by support for dd-LPB (#2918 )

mfherbst
and
loriab
committedApr 12, 2023

Commits on Mar 22, 2023

Enable getting basis sets through BSE library (#2905 )

bennybp
and
loriab
committedMar 22, 2023

Commits on Dec 6, 2022

Libxc6, take 2 (#2817 )

loriab
and
susilehtola
committedDec 6, 2022
allow and prefer simple-dftd3 and mctc-gcp (#2791 )
loriab
committedDec 6, 2022

Commits on Dec 5, 2022

Optking (#2727 )
AlexHeide
committedDec 5, 2022
Implement interface with pyddx (#2767 )
mfherbst
committedDec 5, 2022