From 2f1193181d4d4666a1c5292771fbbaa3f0c52008 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 python-pyscf.

* gnu/packages/chemistry.scm (python-pyscf): New variable.

Change-Id: I4e265c97644a6f8765c5d509de126de0312a3f98
Signed-off-by: Sharlatan Hellseher <sharlatanus@gmail.com>
---
 gnu/packages/chemistry.scm | 77 +++++++++++++++++++++++++++++++++++++-
 1 file changed, 76 insertions(+), 1 deletion(-)

diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
index 0a415a0838..77a0293c8d 100644
--- a/gnu/packages/chemistry.scm
+++ b/gnu/packages/chemistry.scm
@@ -38,6 +38,7 @@
   #:use-module (gnu packages bison)
   #:use-module (gnu packages boost)
   #:use-module (gnu packages check)
+  #:use-module (gnu packages cmake)
   #:use-module (gnu packages compression)
   #:use-module (gnu packages c)
   #:use-module (gnu packages cpp)
@@ -58,6 +59,7 @@
   #:use-module (gnu packages pkg-config)
   #:use-module (gnu packages python)
   #:use-module (gnu packages python-build)
+  #:use-module (gnu packages python-science)
   #:use-module (gnu packages python-xyz)
   #:use-module (gnu packages qt)
   #:use-module (gnu packages serialization)
@@ -69,7 +71,9 @@
   #:use-module (gnu packages xml)
   #:use-module (guix build-system cmake)
   #:use-module (guix build-system gnu)
-  #:use-module (guix build-system python))
+  #:use-module (guix build-system pyproject)
+  #:use-module (guix build-system python)
+  #:use-module (srfi srfi-1))
 
 ;;; Please: Try to add new module packages in alphabetic order.
 ;;;
@@ -732,6 +736,77 @@ used to prepare publication-quality figures, to share interactive results with
 your colleagues, or to generate pre-rendered animations.")
     (license license:bsd-3)))
 
+(define-public python-pyscf
+  (package
+    (name "python-pyscf")
+    (version "2.9.0")
+    (source
+     (origin
+       (method git-fetch)
+       (uri (git-reference
+              (url "https://github.com/pyscf/pyscf")
+              (commit (string-append "v" version))))
+       (file-name (git-file-name name version))
+       (sha256
+        (base32 "1lj48c749aqf9zd5xbshjsfr0y972r2nsm8lf3760jbfadg9jdsi"))))
+    (build-system pyproject-build-system)
+    (arguments
+     (list
+      #:modules
+      '((guix build pyproject-build-system)
+        (guix build utils)
+        (ice-9 textual-ports))
+      ;; Some tests take a very long time and libxc support is not enabled.
+      #:tests? #f
+      #:phases
+      #~(modify-phases %standard-phases
+          (add-before 'build 'set-cmake-arguments
+            (lambda _
+              ;; Copied from cmake-build-system. This is passed to 'cmake' in
+              ;; setup.py.
+              (setenv "CMAKE_CONFIGURE_ARGS"
+                      (string-join
+                       `("-DCMAKE_BUILD_TYPE=RelWithDebInfo"
+                         ,(string-append "-DCMAKE_INSTALL_PREFIX=" #$output)
+                         ;; ensure that the libraries are installed into /lib
+                         "-DCMAKE_INSTALL_LIBDIR=lib"
+                         ;; add input libraries to rpath
+                         "-DCMAKE_INSTALL_RPATH_USE_LINK_PATH=TRUE"
+                         ;; add (other) libraries of the project itself to rpath
+                         ,(string-append "-DCMAKE_INSTALL_RPATH=" #$output "/lib")
+                         ;; enable verbose output from builds
+                         "-DCMAKE_VERBOSE_MAKEFILE=ON"
+                         "-DENABLE_LIBXC=OFF"
+                         "-DBUILD_LIBXC=OFF"
+                         "-DBUILD_XCFUN=OFF"
+                         "-DBUILD_LIBCINT=OFF"))))))))
+    (native-inputs
+     (list cmake-minimal
+           python-setuptools
+           python-wheel))
+    (inputs
+     (list
+      ;; Use qcint when tuning for x86_64.
+      (if (and (assq 'cpu-tuning (package-properties this-package))
+               (target-x86-64?))
+          qcint
+          libcint)
+      xcfun
+      openblas))
+    (propagated-inputs
+     (list python-numpy
+           python-scipy
+           python-h5py))
+    (home-page "https://github.com/pyscf/pyscf")
+    (synopsis "Python library for quantum chemistry calculations")
+    (description
+     "@code{PySCF} (Python-based Simulations of Chemistry Framework) is a
+Python library for quantum chemistry calculations and method development.
+Most of the functionality is implemented in Python, while computationally
+critical parts are implemented in C.")
+    (properties '((tunable? . #t)))
+    (license license:asl2.0)))
+
 ;; Depends on at least SSE3 and should only be used for a tuned build of
 ;; python-pyscf.
 (define-public qcint