[pull] master from MRChemSoft:master#54

Open

pull[bot] wants to merge 43 commits intostigrj:masterfrom

MRChemSoft:master

Commits on Feb 20, 2025

multiply with empty CompFunctions
gitpeterwind
committed

Commits on Mar 12, 2025

Commits on Mar 22, 2025

Commits on Mar 24, 2025

gradient
gitpeterwind
committed

Commits on Mar 25, 2025

Derive CompFunction
gitpeterwind
committed

Commits on Mar 27, 2025

apply CompFunction: copy metadata of inp into out
gitpeterwind
committed

Commits on Apr 8, 2025

Merge pull request #258 from gitpeterwind/gradient
stigrj
authored

Commits on Oct 16, 2025

Allow CMake to be happy with Eigen3 version 5.0.0

susilehtola
authored and
ilfreddy
committed
Add missing include

susilehtola
authored and
ilfreddy
committed
bug: tree was modified if saved (#259)

gitpeterwind
and
gitpeterwind
authored

Commits on Oct 24, 2025

Commits on Oct 28, 2025

Copy CompFunction into complex type

gitpeterwind
authored and
ilfreddy
committed
Copy OrbitalVector into complex type

gitpeterwind
authored and
ilfreddy
committed

Commits on Nov 10, 2025

make real density from complex CompFunction
gitpeterwind
committed

Commits on Nov 13, 2025

remove deprecated warning
gitpeterwind
committed

Commits on Nov 17, 2025

allow Ncomp()=0 in add
gitpeterwind
committed

Commits on Nov 18, 2025

Commits on Nov 25, 2025

Merge pull request #268 from gitpeterwind/ToComplex
ilfreddy
authored

Commits on Nov 26, 2025

Complex rotation
gitpeterwind
committed

Commits on Dec 5, 2025

CompFunc factor, test abs(fac) and crop
gitpeterwind
committed

Commits on Dec 9, 2025

Merge pull request #270 from gitpeterwind/ComplexRotation
ilfreddy
authored

Commits on Jan 6, 2026

remove unused prec and GAUSS_EXP_PREC in GaussExp

bingao
authored and
ilfreddy
committed
bug fix for omp in serial case (race condition)

gitpeterwind
authored and
ilfreddy
committed
Warning removal (#274)
msnik1999
authored