From c7d85c5e4b8da5e6d87b17183de2c0929e9607c5 Mon Sep 17 00:00:00 2001 From: "dupont-y@univ-nantes.fr" Date: Tue, 18 Apr 2023 22:52:03 +0200 Subject: [PATCH] add v1 variants to 2205 and 2300 --- glicid-tainted/packages/chemistry.scm | 37 +++++++++++++++++++++++++++ 1 file changed, 37 insertions(+) diff --git a/glicid-tainted/packages/chemistry.scm b/glicid-tainted/packages/chemistry.scm index 27c495c..09e4ae2 100644 --- a/glicid-tainted/packages/chemistry.scm +++ b/glicid-tainted/packages/chemistry.scm @@ -273,6 +273,25 @@ hwloc openmpi-glicid-waves openssh-sans-x ;; ssh is because openmpi use rsh and ) ) +(define-public gromacs-upstream+cuda-v1-2205 + (package + (inherit gromacs+cuda-v1) + (version "2022.5") + (name "gromacs-upstream+cuda-v1") + (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 @@ -311,6 +330,24 @@ hwloc openmpi-glicid-waves openssh-sans-x ;; ssh is because openmpi use rsh and ) ) +(define-public gromacs-upstream+cuda-v1-2300 + (package + (inherit gromacs-upstream+cuda-v1-2205) + (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