Commits

Commits on Sep 15, 2026

Merge pull request #5190 from jrgissing/bond/react-'molecule'-keyword-bugfix
akohlmey
authored
c8bd2ae
Merge pull request #5191 from Hiroyuki-Hashimoto/fix-deform-pressure-bugfixes
akohlmey
authored
06b98a1
Merge pull request #5192 from akohlmey/fix-fma-numerical-bugs
akohlmey
authored
14ef14a

Commits on Sep 14, 2026

Merge branch 'develop' into bond/react-'molecule'-keyword-bugfix
jrgissing
authored
8556648
Minor comment/error message changes, adding zero division guard per copilot
jtclemm
committed
b4d3365
Update fix_bond_react.cpp
jrgissing
committed
7d0439b
restore the acks2/reaxff with efield unit test to its previous input
akohlmey
committed
f4e60e8
adjust the tolerance of 4 unit tests to their precision on ARM64
akohlmey
committed
445f33a
drop the "unstable" tag from 74 unit tests that pass on ARM64
akohlmey
committed
668d803
make the unit tests tagged "unstable" independent of coordinate bit patterns
akohlmey
committed
45828ff
report roundoff-level eigenvalues of the gyration tensor as zero
akohlmey
committed
cc4a647
fix data race in the M-site cache of the OPENMP tip4p pair styles
akohlmey
committed
ef75ae7
make coordinate based random seeding independent of the signedness of char
akohlmey
committed
febf8cd
fix incomplete radical Voronoi cells with FMA instructions (Voro++ 0.4.6)
akohlmey
committed
138613d
Correct three errors in the fix deform/pressure doc page
Hiroyuki-Hashimoto
committed
a79f264
Reject a per-dimension volume style combined with box volume/pressure
Hiroyuki-Hashimoto
committed
8761bd3
Fix leftover_iarg indices mixing shifted and unshifted numbering
Hiroyuki-Hashimoto
committed
0e98306
Fix the same box-length-factor bug in the volume and box styles
Hiroyuki-Hashimoto
committed
0e2a74d
Avoid a 0/0 in fix deform/pressure normalize/pressure, fix tilt max/rate
Hiroyuki-Hashimoto
committed
547eb63
Add missing box length factor to fix deform/pressure pressure control
Hiroyuki-Hashimoto
committed
26bff43
Merge pull request #5188 from akohlmey/update-more-examples-and-logs
akohlmey
authored
34f3bfa

Commits on Sep 13, 2026

correct include guard
akohlmey
committed
df80b71
avoid division by zero
akohlmey
committed
b37ea0a
fix bond/react: 'molecule' keyword bugfix
jrgissing
committed
ca5db5d
remove inactive templates
akohlmey
committed
d192c7a
add dedicated tester program for compute voro/atom
akohlmey
committed
f9500d0
fix bugs in compute voronoi/atom detected by creating a unittest
akohlmey
committed
0305354
rework voronoi examples for regression testing
akohlmey
committed
b1b448d
update a few more logs showing early divergences
akohlmey
committed
36d30ed
fix issue with minimum image
akohlmey
committed
ef63b2c
rework compute cnp/atom example to be more useful for regression testing
akohlmey
committed
5ed1f30

Commits on Sep 12, 2026