chemistry: cp2k: Update to 2026.2.

* guix-science/packages/chemistry.scm (cp2k)
  [source]: Update to 2026.2.
  [arguments]<#:phases>: Fix tests.
  [inputs]: Replace hdf5 by hdf5-parallel-openmpi.

1 files changed, 10 insertions, 3 deletions

diff --git a/guix-science/packages/chemistry.scm b/guix-science/packages/chemistry.scm
index 01f982a..effea5c 100644
--- a/guix-science/packages/chemistry.scm
+++ b/guix-science/packages/chemistry.scm
@@ -95,7 +95,7 @@ allows users to have many projects opened simultaneously.")
 (define-public cp2k
   (package
     (name "cp2k")
-    (version "2026.1")
+    (version "2026.2")
     (source
      (origin
        (method git-fetch)
@@ -103,7 +103,7 @@ allows users to have many projects opened simultaneously.")
              (url "https://github.com/cp2k/cp2k")
              (commit (string-append "v" version))))
        (file-name (git-file-name name version))
-       (sha256 (base32 "1k635v9m600v6nsck6dr0rfms2k1ww7rvz1rnvlv5fqxacrj7knm"))))
+       (sha256 (base32 "0w1jkz1c7706qsjnkmm1xiqvq55f13xw7q7jyvba12cagv9b8cd2"))))
     (build-system cmake-build-system)
     (arguments
      (list
@@ -123,6 +123,13 @@ allows users to have many projects opened simultaneously.")
               "-DCP2K_USE_SPGLIB=ON")
       #:phases
       #~(modify-phases %standard-phases
+          (add-after 'unpack 'patch-test-dirs
+            ;; Rectify the tests/TEST_DIRS file according to GitHub issue
+            ;; https://github.com/cp2k/cp2k/issues/5623
+            (lambda _
+              (substitute* "tests/TEST_DIRS"
+                (("(xTB/regtest-3-spglib)([ \t]+)spglib" all test spaces)
+                 (string-append test spaces "spglib tblite")))))
           (replace 'check
             (lambda* (#:key tests? #:allow-other-keys)
               (when tests?
@@ -133,7 +140,7 @@ allows users to have many projects opened simultaneously.")
            deepmd
            elpa-openmpi
            fftw
-           hdf5
+           hdf5-parallel-openmpi
            libxc
            openmpi
            plumed