evaleev/libint

2.8.0 release

Closed this issue · 8 comments

evaleev commented

this is to track issues with the just-released 2.8.0.

cc: @loriab

loriab commented

So far all's well. My toy conda builds all check out, and the production unix ones are building now.

Only thing I've noticed is that https://github.com/evaleev/libint/blob/master/export/cmake/CMakeLists.txt.export#L220 should be set back to TRUE. According to the boxed note in https://cmake.org/cmake/help/latest/prop_tgt/UNITY_BUILD.html#unity-build, it should be left under user control. But given it can speed up builds by 4x, I'm for imposing it on.

loriab commented

Also seem to have lost the definition of ncoords here https://github.com/evaleev/libint/blob/master/tests/hartree-fock/hartree-fock%2B%2B.cc#L692 as const auto ncoords = 3 * atoms.size(); . That only shows up for non-toy configurations.

evaleev commented

Only thing I've noticed is that https://github.com/evaleev/libint/blob/master/export/cmake/CMakeLists.txt.export#L220 should be set back to TRUE. According to the boxed note in https://cmake.org/cmake/help/latest/prop_tgt/UNITY_BUILD.html#unity-build, it should be left under user control. But given it can speed up builds by 4x, I'm for imposing it on.

ouch, indeed, this looks like an accidental regression. Thanks, will fix

  • 👍1
JonathonMisiewicz commented

Only thing I've noticed is that https://github.com/evaleev/libint/blob/master/export/cmake/CMakeLists.txt.export#L220 should be set back to TRUE. According to the boxed note in https://cmake.org/cmake/help/latest/prop_tgt/UNITY_BUILD.html#unity-build, it should be left under user control. But given it can speed up builds by 4x, I'm for imposing it on.

ouch, indeed, this looks like an accidental regression. Thanks, will fix

That's right, that get changed but didn't get restored when we were trying to get σ working on Windows.

evaleev commented

Also seem to have lost the definition of ncoords here https://github.com/evaleev/libint/blob/master/tests/hartree-fock/hartree-fock%2B%2B.cc#L692 as const auto ncoords = 3 * atoms.size(); . That only shows up for non-toy configurations.

ouch, fixed.

Progressing to 2.8.1 ...

loriab commented

All OS packages (linux, mac-intel, mac-silicon, windows) built cleanly at conda-forge. L, M, W conda packages were clean for partial Psi4 testing. Psi4 full tests with L package was clean. In summary, no further issues found for v2.8.0. I'll generate a high AM pkg overnight.

JonathonMisiewicz commented

My attempts to compile MPQC with 2.8.0 failed with include errors. Need #302 merged in to fix them.

loriab commented

Continuing this issue for the v2.8.1 release: