Lori A. Burns
Lori A. Burns
Some of the primary configuration control names appear in several places roughly itemized below. I don't imagine the code proper, (4), is changing. But (2) and (3) have gone from...
progress update: I'm reworking `int_am.cmake` to incorporate your new ints class names, arbitrary max deriv, and better opt_am defaulting from max_am. I'll post a separate PR to this branch when...
I'm concerned about how eigen is handled in the library export. The local `libint2::libint-eigen3` target is exported at library build time https://github.com/evaleev/libint/pull/205/files#diff-8e69ff48dd421c27038dafc327ded859e9be46b2e1aecec070d8b263a7b03d02R142 so the build-computer path shows up in the...
> @loriab I am trying to fix the PR so that CI passes ... note that I partially reverted 76b6605 because the amount of changes needed to replace eri with...
fyi that the gha file in this branch is using commas and `_LIST` options that I don't think will process as expected with cmake or int_am as originally designed. The...
It looks like parts of library test 10 may be sensitive to SHGAUSS. All tests pass with `standard`, but `-DLIBINT2_SHGAUSS_ORDERING=gaussian` leads to the below: ``` 10: 16 -76.003354058439 1.184157242911e-15 1.418467295368e-12...
I was experimenting with the compiled cxx interface. Switching the library tests from `Libint2::cxx` (ho) to `Libint2::int2-cxx` (compiled) leads to them being linked (via ldd) to `int2` but not `int2-cxx`....
[This](https://github.com/evaleev/libint/blob/v1/CMakeLists.txt#L48) is why not on the first two. I don't recall details, but I suspect those aren't public headers that aid in linking to the library. Do you know a...
All of Libxc v1 is discontinued, development-wise. `libr12` might have been used in Psi3 (dev discontinued ~2009) but never in Psi4. According to https://centos.pkgs.org/7/epel-x86_64/libint-1.2.1-2.el7.x86_64.rpm.html, PyQuante uses libint v1; I know...
I think this is addressed in #233 . * `CMAKE_INSTALL_LIBDIR` from GNUInstallDirs is left alone and can be overridden by user (no more `LIBINT2_INSTALL_LIBDIR`) * paths to the basis set...