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evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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Some headers aren't installed by cmake #112

Open yurivict opened 6 years ago

yurivict commented 6 years ago

These headers were installed by GNU make, but aren't installed by cmake:

include/libint/hrr_header.h
include/libint/vrr_header.h
include/libr12/libr12.h

The first two are set to be installed in cmake scripts, but aren't actually installed for some reason.

loriab commented 5 years ago

This 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 downstream project that uses them?

On the third, the libr12 library isn't getting built, so I don't think it's appropriate to install header.

yurivict commented 5 years ago

the libr12 library isn't getting built

Is libr12 optional, or it is discontinued or unneeded?

loriab commented 5 years ago

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 of no other programs using v1. Apparently libr12 is packaged (https://altlinux.pkgs.org/sisyphus/autoimports-x86_64/libr12-1.2.1-alt1_2.x86_64.rpm.html) but nothing uses it.

mbanck commented 5 years ago

(cp2k and (ancient) mpqc use libint1), but I am pretty sure cp2k is not using libr12.

mbanck commented 5 years ago

(cp2k and (ancient) mpqc use libint1), but I am pretty sure cp2k is not using libr12.

cp2k has since switched to libint2, by the way.