Commits

Commits on Jul 24, 2024

DLPNO-CCSD(T) Primer Part 1: Reorganize DLPNO Class Heirarchy (#3192 )
andyj10224
committedJul 24, 2024
Least Squares Tensor Hypercontraction (LS-THC) for ERIs (Part 2): Grid Pruning (#3187 )
andyj10224
committedJul 24, 2024

Commits on Jul 16, 2024

Update export_oeprop.cc (#3195 )
JonathonMisiewicz
committedJul 16, 2024

Commits on Jul 5, 2024

Eliminate casting of Dimension objects to pointers within libmoinfo (#3177 )
TiborGY
committedJul 5, 2024

Commits on Jul 4, 2024

fix for brianQC (#3186 )
loriab
committedJul 4, 2024

Commits on Jun 15, 2024

Change CompositeJK::name() (#3182 )

davpoolechem
and
David Poole
committedJun 15, 2024

Commits on Jun 14, 2024

Least Squares Tensor Hypercontraction (LS-THC) for ERIs (Part 1) (#3157 )
andyj10224
committedJun 14, 2024

Commits on Jun 11, 2024

Remove libint1 and erd integral engines. (#2503 )

jturney
and
loriab
committedJun 11, 2024
Refactor PseudospectralInts using Libint2 (#2473 )

maxscheurer
and
loriab
committedJun 11, 2024

Commits on Jun 6, 2024

Update extras.py (#3180 )
JonathonMisiewicz
committedJun 6, 2024
Throw PSIEXCEPTION instead of calling abort() in detci (#3168 )
TiborGY
committedJun 6, 2024
Delete the svd file from libmints (#3169 )
TiborGY
committedJun 6, 2024
Support all W integrals (#3174 )
JonathonMisiewicz
committedJun 6, 2024

Commits on Jun 5, 2024

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

Commits on Jun 4, 2024

Small Refactor of Exception Call Stack Size (#3179 )

davpoolechem
and
David Poole
committedJun 4, 2024
Update liboptions.cc (#3176 )
JonathonMisiewicz
committedJun 4, 2024
Fix many compiler warnings (#3175 )
JonathonMisiewicz
committedJun 4, 2024

Commits on May 24, 2024

Libmoinfo rework, part 2 (#3155 )
TiborGY
committedMay 24, 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 9, 2024

Improve Compiler Portability Through "Pedantic" Compilation (#3145 )

committedApr 9, 2024

Commits on Apr 8, 2024

Clean up #includes, macros, unnecessary array init, error exits, and other miscellaneous things in libmoinfo (#3112 )
TiborGY
committedApr 8, 2024
test docs build (#3152 )
loriab
committedApr 8, 2024

Commits on Mar 22, 2024

Add creation of Eigen::Map representations of Psi4 matrices (#3143 )

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

Commits on Mar 12, 2024

Adjust printout for PSIO errors (#3139 )

davpoolechem
and
David Poole
committedMar 12, 2024
remove DCBS from FISAPT (#3133 )
carolinesargent
committedMar 12, 2024
Pass frozen-core information from SAPT(DFT) to FISAPT dispersion (#3142 )
konpat
committedMar 12, 2024

Commits on Mar 7, 2024

Docs: add tabbing between psithon and psi api (#3123 )
philipmnel
committedMar 7, 2024
Avoid Disk algorithm of MemDF (#3131 )
loriab
committedMar 7, 2024

Commits on Mar 2, 2024

Do not call exit (#3118 )
susilehtola
committedMar 2, 2024

Commits on Feb 14, 2024

AM symbol list (#3130 )
loriab
committedFeb 14, 2024

Commits on Feb 6, 2024

Touch up block_matrix in libciomr (#3104 )
TiborGY
committedFeb 6, 2024
use throw PSIEXCEPTION instead of exit(1) in DPD (#3117 )
TiborGY
committedFeb 6, 2024

Commits on Feb 5, 2024

Drop the default definition of a H2 molecule. (#3116 )

susilehtola
and
loriab
committedFeb 5, 2024