chemistry: Add trexio.

* guix-science/packages/chemistry.scm (trexio): New variable.

1 files changed, 29 insertions, 0 deletions

diff --git a/guix-science/packages/chemistry.scm b/guix-science/packages/chemistry.scm
index 30b4294..2067db6 100644
--- a/guix-science/packages/chemistry.scm
+++ b/guix-science/packages/chemistry.scm
@@ -21,6 +21,7 @@
   #:use-module (gnu packages compression)
   #:use-module (gnu packages cpp)
   #:use-module (gnu packages databases)
+  #:use-module (gnu packages emacs)
   #:use-module (gnu packages freedesktop)
   #:use-module (gnu packages gcc)
   #:use-module (gnu packages gettext)
@@ -806,3 +807,31 @@ for electronic-structure calculations and materials modeling at the
 nanoscale.  It is based on density-functional theory, plane waves, and
 pseudopotentials.")
     (license license:gpl2+)))
+
+(define-public trexio
+  (package
+    (name "trexio")
+    (version "2.6.1")
+    (source
+     (origin
+       (method git-fetch)
+       (uri (git-reference
+             (url "https://github.com/TREX-CoE/trexio")
+             (commit (string-append "v" version))))
+       (file-name (git-file-name name version))
+       (sha256
+        (base32 "1wkp2w480qgkqshclfniigwvkb6vxk4dgy06lqkz2szdspnssi48"))))
+    (build-system cmake-build-system)
+    (inputs (list hdf5))
+    (native-inputs (list emacs gfortran python))
+    (home-page "https://trex-coe.github.io/trexio/")
+    (synopsis "TREX I/O library")
+    (description
+     "TREXIO is an open-source file format and library developed for the storage
+and manipulation of data produced by quantum chemistry calculations.  It is
+designed with the goal of providing a reliable and efficient method of storing
+and exchanging wave function parameters and matrix elements.  The library
+consists of a front-end implemented in the C programming language and two
+different back-ends: a text back-end and a binary back-end utilizing the HDF5
+library which enables fast read and write operations.")
+    (license license:bsd-3)))