From eac20c83f21e35e75e0638488a71c5a9a6d96800 Mon Sep 17 00:00:00 2001
From: "dupont-y@univ-nantes.fr" <yann.dupont@univ-nantes.fr>
Date: Thu, 13 Apr 2023 16:57:36 +0200
Subject: [PATCH] add 2022.5 and 2023 variants

---
 glicid-tainted/packages/chemistry.scm | 127 +++++++++++++++++++++++++-
 1 file changed, 125 insertions(+), 2 deletions(-)

diff --git a/glicid-tainted/packages/chemistry.scm b/glicid-tainted/packages/chemistry.scm
index a30eee8..6cf0b8a 100644
--- a/glicid-tainted/packages/chemistry.scm
+++ b/glicid-tainted/packages/chemistry.scm
@@ -135,7 +135,7 @@
                       "void __guix_disabled()"))
 	           (substitute* "src/gromacs/hardware/tests/hardwaretopology.cpp"
                      (("TEST\\(HardwareTopologyTest, NumaCacheSelfconsistency\\)")
-                      "void __guix_disabledv2()"))
+                      "void __guix_disabledv2()")) ;; really not sure it's the best way…
 
 
 
@@ -149,4 +149,127 @@ hwloc openmpi-glicid-waves openssh-sans-x ;; ssh is because openmpi use rsh and
 ))))
 )
 
-gromacs+cuda-v2
\ No newline at end of file
+
+(define-public gromacs-upstream-2205
+ (package
+  (inherit gromacs)
+  (name "gromacs-upstream")
+  (version "2022.5")
+  (source (origin
+              (method url-fetch)
+              (uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-"
+                                  version ".tar.gz"))
+              (sha256
+               (base32
+                "08y233h7ajzjc63k7r8dabvckrmlwpim5y8jdklgz4xv4k2c6g08"))
+              ;; Our version of tinyxml2 is far newer than the bundled one and
+              ;; require fixing `testutils' code. See patch header for more info
+              (patches (search-patches "gromacs-tinyxml2.patch"))))
+
+ )
+)
+
+(define-public gromacs-upstream+cuda-2205
+ (package
+  (inherit gromacs+cuda)
+  (version "2022.5")
+  (name "gromacs-upstream+cuda")
+  (source (origin
+              (method url-fetch)
+              (uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-"
+                                  version ".tar.gz"))
+              (sha256
+               (base32
+                "08y233h7ajzjc63k7r8dabvckrmlwpim5y8jdklgz4xv4k2c6g08"))
+              ;; Our version of tinyxml2 is far newer than the bundled one and
+              ;; require fixing `testutils' code. See patch header for more info
+              (patches (search-patches "gromacs-tinyxml2.patch"))))
+
+ )
+)
+
+
+(define-public gromacs-upstream+cuda-v2-2205
+ (package
+  (inherit gromacs+cuda-v2)
+  (version "2022.5")
+  (name "gromacs-upstream+cuda-v2")
+  (source (origin
+              (method url-fetch)
+              (uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-"
+                                  version ".tar.gz"))
+              (sha256
+               (base32
+                "08y233h7ajzjc63k7r8dabvckrmlwpim5y8jdklgz4xv4k2c6g08"))
+              ;; Our version of tinyxml2 is far newer than the bundled one and
+              ;; require fixing `testutils' code. See patch header for more info
+              (patches (search-patches "gromacs-tinyxml2.patch"))))
+
+ )
+)
+
+
+
+(define-public gromacs-upstream-2300
+ (package
+  (inherit gromacs-upstream-2205)
+  (version "2023")
+  (source (origin
+              (method url-fetch)
+              (uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-"
+                                  version ".tar.gz"))
+              (sha256
+               (base32
+                "1a3vgckygd6gllnyvaydq721gkvfwmwxka6q9x0wmg7vfbdcd4mc"))
+              ;; Our version of tinyxml2 is far newer than the bundled one and
+              ;; require fixing `testutils' code. See patch header for more info
+              (patches (search-patches "gromacs-tinyxml2.patch"))))
+
+ )
+)
+
+(define-public gromacs-upstream+cuda-2300
+ (package
+  (inherit gromacs-upstream+cuda-2205)
+  (version "2023")
+  (source (origin
+              (method url-fetch)
+              (uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-"
+                                  version ".tar.gz"))
+              (sha256
+               (base32
+                "1a3vgckygd6gllnyvaydq721gkvfwmwxka6q9x0wmg7vfbdcd4mc"))
+              ;; Our version of tinyxml2 is far newer than the bundled one and
+              ;; require fixing `testutils' code. See patch header for more info
+              (patches (search-patches "gromacs-tinyxml2.patch"))))
+
+ )
+)
+
+
+(define-public gromacs-upstream+cuda-v2-2300
+ (package
+  (inherit gromacs-upstream+cuda-v2-2205)
+  (version "2023")
+  (source (origin
+              (method url-fetch)
+              (uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-"
+                                  version ".tar.gz"))
+              (sha256
+               (base32
+                "1a3vgckygd6gllnyvaydq721gkvfwmwxka6q9x0wmg7vfbdcd4mc"))
+              ;; Our version of tinyxml2 is far newer than the bundled one and
+              ;; require fixing `testutils' code. See patch header for more info
+              (patches (search-patches "gromacs-tinyxml2.patch"))))
+
+ )
+)
+
+
+(define-public gromacs-upstream gromacs-upstream-2300)
+(define-public gromacs-upstream+cuda gromacs-upstream+cuda-2300)
+(define-public gromacs-upstream+cuda-v2 gromacs-upstream+cuda-v2-2300)
+
+
+
+;gromacs-upstream+cuda-v2