new file: c/CP2K/CP2K-2025.1-Hg_rel.patch

new file:   c/CP2K/CP2K-2025.1-foss-2023a.eb
	new file:   c/CP2K/CP2K-2025.1-foss-2024a.eb

c/CP2K/CP2K-2025.1-Hg_rel.patch

@@ -0,0 +1,9 @@
+--- tests/QS/regtest-rel/TEST_FILES.orig	2025-04-04 14:17:29.733217103 +0200
++++ tests/QS/regtest-rel/TEST_FILES	2025-04-04 14:17:38.459115921 +0200
+@@ -6,5 +6,5 @@
+ h2o-3.inp                                              1      7e-11             -75.94409355435376
+ h2o-4.inp                                              1      6e-11             -75.95928403905509
+ h2o-5.inp                                              1      1E-10             -75.51398967168370
+-Hg_rel.inp                                             1      5e-11          -19596.665356255707593
++Hg_rel.inp                                             1      9e-11          -19596.665356255707593
+ #EOF

c/CP2K/CP2K-2025.1-foss-2023a.eb

@@ -0,0 +1,49 @@
+# IT4Innovations
+# LK 2025
+
+name = 'CP2K'
+version = '2025.1'
+
+homepage = 'https://www.cp2k.org/'
+description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
+ simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
+ methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
+ classical pair and many-body potentials. """
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'pic': True, 'openmp': True}
+
+source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
+sources = [SOURCELOWER_TAR_BZ2]
+patches = ['CP2K-2025.1-Hg_rel.patch']
+checksums = [
+    '65c8ad5488897b0f995919b9fa77f2aba4b61677ba1e3c19bb093d5c08a8ce1d',
+    '83646cc39cc0a5374d840691bf00dd45fabeea321ac37b118c19a7cbe1f1276c'
+]
+
+builddependencies = [
+    ('flex', '2.6.4'),
+    ('Bison', '3.8.2'),
+]
+
+dependencies = [
+    ('Libint', '2.7.2', '-lmax-6-cp2k'),
+    ('libxc', '6.2.2'),
+    ('libvori', '220621'),
+    ('FFTW', '3.3.10'),
+    ('PLUMED', '2.9.0'),
+]
+if ARCH == 'x86_64':
+    # LIBXSMM is not supported supported on ARM with GCC 12.2.0 and 12.3.0
+    # see https://www.cp2k.org/dev:compiler_support
+    dependencies += [
+        ('libxsmm', '1.17'),
+    ]
+
+type = 'psmp'
+
+# regression test reports handful of failures,
+# we're assuming those are OK to ignore...
+ignore_regtest_fails = True
+
+moduleclass = 'chem'

c/CP2K/CP2K-2025.1-foss-2024a.eb

@@ -0,0 +1,38 @@
+# IT4Innovations
+# LK 2025
+
+name = 'CP2K'
+version = '2025.1'
+
+homepage = 'https://www.cp2k.org/'
+description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
+ simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
+ methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
+ classical pair and many-body potentials. """
+
+toolchain = {'name': 'foss', 'version': '2024a'}
+toolchainopts = {'pic': True, 'openmp': True}
+
+source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s/']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['65c8ad5488897b0f995919b9fa77f2aba4b61677ba1e3c19bb093d5c08a8ce1d']
+
+builddependencies = [
+    ('flex', '2.6.4', '', ('GCCcore', '13.3.0')),
+    ('Bison', '3.8.2', '', ('GCCcore', '13.3.0')),
+]
+dependencies = [
+    ('Libint', '2.9.0', '-lmax-6-cp2k', ('GCC', '13.3.0')),
+    ('libxc', '6.2.2', '', ('GCC', '13.3.0')),
+    ('libvori', '220621', '', ('GCCcore', '13.3.0')),
+    ('FFTW', '3.3.10', '', ('GCC', '13.3.0')),
+    ('PLUMED', '2.9.2'),
+    ('libxsmm', '1.17', '', ('GCC', '13.3.0')),
+]
+
+# regression test reports handful of failures,
+# we're assuming those are OK to ignore...
+ignore_regtest_fails = True
+type = 'psmp'
+
+moduleclass = 'chem'