From d08c2a882b60b560ccb86dd8fb0337435ef66628 Mon Sep 17 00:00:00 2001
From: David Elsing <david.elsing@posteo.net>
Date: Tue, 3 Jun 2025 22:56:54 +0200
Subject: [PATCH] gnu: Add qcint.

* gnu/packages/chemistry.scm (qcint): New variable.

Change-Id: Ie32f97a028f847dc401a4b9772df6f0f9a550e97
Signed-off-by: Sharlatan Hellseher <sharlatanus@gmail.com>
---
 gnu/packages/chemistry.scm | 46 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 46 insertions(+)

diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
index a43cedfadd..0a415a0838 100644
--- a/gnu/packages/chemistry.scm
+++ b/gnu/packages/chemistry.scm
@@ -732,6 +732,52 @@ used to prepare publication-quality figures, to share interactive results with
 your colleagues, or to generate pre-rendered animations.")
     (license license:bsd-3)))
 
+;; Depends on at least SSE3 and should only be used for a tuned build of
+;; python-pyscf.
+(define-public qcint
+  (hidden-package
+   (let ((base libcint))
+     (package
+       (inherit base)
+       (name "qcint")
+       (source
+        (origin
+          (method git-fetch)
+          (uri (git-reference
+                (url "https://github.com/sunqm/qcint")
+                (commit (string-append "v" (package-version base)))))
+          (file-name (git-file-name name (package-version base)))
+          (sha256
+           (base32
+            "17cgb2m93n48fagl5m2kr8n6kk8m9j6bxkhmh492ms3dbm0xpxml"))
+          (modules '((guix build utils)))
+          (snippet
+           '(begin
+              ;; Autogenerated code
+              (delete-file-recursively "src/autocode")))))
+       (arguments
+        (substitute-keyword-arguments (package-arguments base)
+          ((#:configure-flags flags '())
+           `(cons "-DBUILD_MARCH_NATIVE=OFF"
+                  ,flags))
+          ((#:phases phases)
+           `(modify-phases ,phases
+              (delete 'adjust-build-path)))
+          ;; Tests require python-pyscf.
+          ((#:tests? _ #f) #f)))
+       (native-inputs
+        (modify-inputs (package-native-inputs base)
+          (prepend (package-source base))))
+       (supported-systems '("x86_64-linux"))
+       (home-page "https://github.com/sunqm/qcint")
+       (synopsis "General GTO integrals for quantum chemistry (SIMD version
+for x86_64)")
+       (description "@code{qcint} is an optimized version of @code{libcint}, a
+C library (also with a Fortran API) to evaluate one- and two-electron
+integrals for Gaussian type functions.")
+       (properties `((tunable? . #t)))
+       (license license:gpl3+)))))
+
 (define-public gemmi
   (package
     (name "gemmi")