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Add easyconfig Critic2-1.2-foss-2023b.eb #22002

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Updated software Critic2-1.2-foss-2023b.eb

Diff against Critic2-1.2-foss-2023a.eb

easybuild/easyconfigs/c/Critic2/Critic2-1.2-foss-2023a.eb

diff --git a/easybuild/easyconfigs/c/Critic2/Critic2-1.2-foss-2023a.eb b/easybuild/easyconfigs/c/Critic2/Critic2-1.2-foss-2023b.eb
index 9d1605b736..933a7fcf77 100644
--- a/easybuild/easyconfigs/c/Critic2/Critic2-1.2-foss-2023a.eb
+++ b/easybuild/easyconfigs/c/Critic2/Critic2-1.2-foss-2023b.eb
@@ -7,7 +7,7 @@ homepage = 'https://aoterodelaroza.github.io/critic2/'
 description = """Critic2 is a program for the analysis of quantum mechanical
 calculation results in molecules and periodic solids."""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 toolchainopts = {'extra_fflags': '-ffree-line-length-none'}
 
 source_urls = ['https://github.com/aoterodelaroza/critic2/archive/refs/tags/']
@@ -18,12 +18,12 @@ configopts = '-DLIBCINT_INCLUDE_DIRS=$EBROOTLIBCINT/include/ '
 configopts += '-DLIBCINT_LIBRARY=$EBROOTLIBCINT/lib64/libcint.so '
 
 builddependencies = [
-    ('CMake', '3.26.3'),
+    ('CMake', '3.27.6'),
 ]
 
 dependencies = [
     ('libxc', '6.2.2'),
-    ('libcint', '5.4.0'),
+    ('libcint', '6.1.2'),
     ('libreadline', '8.2'),
 ]
 

Updated software libcint-6.1.2-gfbf-2023b.eb

Diff against libcint-6.1.2-gfbf-2024a.eb

easybuild/easyconfigs/l/libcint/libcint-6.1.2-gfbf-2024a.eb

diff --git a/easybuild/easyconfigs/l/libcint/libcint-6.1.2-gfbf-2024a.eb b/easybuild/easyconfigs/l/libcint/libcint-6.1.2-gfbf-2023b.eb
index ec3812fdae..4044a597a6 100644
--- a/easybuild/easyconfigs/l/libcint/libcint-6.1.2-gfbf-2024a.eb
+++ b/easybuild/easyconfigs/l/libcint/libcint-6.1.2-gfbf-2023b.eb
@@ -6,7 +6,7 @@ version = '6.1.2'
 homepage = 'https://github.com/sunqm/libcint'
 description = "libcint is an open source library for analytical Gaussian integrals."
 
-toolchain = {'name': 'gfbf', 'version': '2024a'}
+toolchain = {'name': 'gfbf', 'version': '2023b'}
 
 source_urls = ['https://github.com/sunqm/%(name)s/archive/']
 sources = ['v%(version)s.tar.gz']
@@ -22,9 +22,9 @@ checksums = [
 ]
 
 builddependencies = [
-    ('CMake', '3.29.3'),
-    ('Python', '3.12.3'),
-    ('SciPy-bundle', '2024.05'),
+    ('CMake', '3.27.6'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
 ]
 
 configopts = "-DWITH_RANGE_COULOMB=on -DWITH_COULOMB_ERF=on -DWITH_F12=on -DENABLE_TEST=on"
Diff against libcint-5.4.0-gfbf-2023a-pypzpx.eb

easybuild/easyconfigs/l/libcint/libcint-5.4.0-gfbf-2023a-pypzpx.eb

diff --git a/easybuild/easyconfigs/l/libcint/libcint-5.4.0-gfbf-2023a-pypzpx.eb b/easybuild/easyconfigs/l/libcint/libcint-6.1.2-gfbf-2023b.eb
index 0bc083652f..4044a597a6 100644
--- a/easybuild/easyconfigs/l/libcint/libcint-5.4.0-gfbf-2023a-pypzpx.eb
+++ b/easybuild/easyconfigs/l/libcint/libcint-6.1.2-gfbf-2023b.eb
@@ -1,30 +1,33 @@
 easyblock = 'CMakeMake'
 
 name = 'libcint'
-version = '5.4.0'
-versionsuffix = '-pypzpx'
+version = '6.1.2'
 
 homepage = 'https://github.com/sunqm/libcint'
-description = """libcint is an open source library for analytical Gaussian integrals.
-This module of libcint uses the P orbitals convention (py, pz, px)"""
+description = "libcint is an open source library for analytical Gaussian integrals."
 
-toolchain = {'name': 'gfbf', 'version': '2023a'}
+toolchain = {'name': 'gfbf', 'version': '2023b'}
 
 source_urls = ['https://github.com/sunqm/%(name)s/archive/']
 sources = ['v%(version)s.tar.gz']
-patches = ['%(name)s-4.4.0_remove_pyscftest.patch']
+patches = [
+    '%(name)s-4.4.0_remove_pyscftest.patch',
+    'libcint-6.1.2_fix_tests.patch',
+]
+
 checksums = [
-    '42a8f2e9244e4575437e426e32cd1e60ef9559971c42a41f860c870efc745d99',  # v5.4.0.tar.gz
-    '6449297a6aee30fef3d6a268aa892dea8dd5c3ca9669a50ae694ab9bcf17842d',  # libcint-4.4.0_remove_pyscftest.patch
+    {'v6.1.2.tar.gz': '8287e1eaf2b8c8e19eb7a8ea92fd73898f0884023c503b84624610400adb25c4'},
+    {'libcint-4.4.0_remove_pyscftest.patch': '6449297a6aee30fef3d6a268aa892dea8dd5c3ca9669a50ae694ab9bcf17842d'},
+    {'libcint-6.1.2_fix_tests.patch': '2776dbe2320a44733f01e6d2baaf190d3af19fe9148ce656b449e09f65497be7'},
 ]
 
 builddependencies = [
-    ('CMake', '3.26.3'),
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
+    ('CMake', '3.27.6'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
 ]
 
-configopts = "-DWITH_RANGE_COULOMB=on -DWITH_COULOMB_ERF=on -DWITH_F12=on -DENABLE_TEST=on -DPYPZPX=1"
+configopts = "-DWITH_RANGE_COULOMB=on -DWITH_COULOMB_ERF=on -DWITH_F12=on -DENABLE_TEST=on"
 
 buildopts = 'VERBOSE=1'
 
@@ -32,7 +35,7 @@ runtest = "test "
 separate_build_dir = False  # Must use the same directory for tests
 
 sanity_check_paths = {
-    'files': ['include/cint.h', 'lib/%%(name)s.%s' % SHLIB_EXT],
+    'files': ['include/cint.h', 'lib/%(name)s.so'],
     'dirs': [],
 }
 
Diff against libcint-5.5.0-gfbf-2022b.eb

easybuild/easyconfigs/l/libcint/libcint-5.5.0-gfbf-2022b.eb

diff --git a/easybuild/easyconfigs/l/libcint/libcint-5.5.0-gfbf-2022b.eb b/easybuild/easyconfigs/l/libcint/libcint-6.1.2-gfbf-2023b.eb
index c8d70b5db4..4044a597a6 100644
--- a/easybuild/easyconfigs/l/libcint/libcint-5.5.0-gfbf-2022b.eb
+++ b/easybuild/easyconfigs/l/libcint/libcint-6.1.2-gfbf-2023b.eb
@@ -1,25 +1,30 @@
 easyblock = 'CMakeMake'
 
 name = 'libcint'
-version = '5.5.0'
+version = '6.1.2'
 
 homepage = 'https://github.com/sunqm/libcint'
 description = "libcint is an open source library for analytical Gaussian integrals."
 
-toolchain = {'name': 'gfbf', 'version': '2022b'}
+toolchain = {'name': 'gfbf', 'version': '2023b'}
 
 source_urls = ['https://github.com/sunqm/%(name)s/archive/']
 sources = ['v%(version)s.tar.gz']
-patches = ['%(name)s-4.4.0_remove_pyscftest.patch']
+patches = [
+    '%(name)s-4.4.0_remove_pyscftest.patch',
+    'libcint-6.1.2_fix_tests.patch',
+]
+
 checksums = [
-    {'v5.5.0.tar.gz': 'c822a9a454587d935287de0f64a2c2cf5338323a554a3f34bcfb4a2892daf477'},
+    {'v6.1.2.tar.gz': '8287e1eaf2b8c8e19eb7a8ea92fd73898f0884023c503b84624610400adb25c4'},
     {'libcint-4.4.0_remove_pyscftest.patch': '6449297a6aee30fef3d6a268aa892dea8dd5c3ca9669a50ae694ab9bcf17842d'},
+    {'libcint-6.1.2_fix_tests.patch': '2776dbe2320a44733f01e6d2baaf190d3af19fe9148ce656b449e09f65497be7'},
 ]
 
 builddependencies = [
-    ('CMake', '3.24.3'),
-    ('Python', '3.10.8'),
-    ('SciPy-bundle', '2023.02'),
+    ('CMake', '3.27.6'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
 ]
 
 configopts = "-DWITH_RANGE_COULOMB=on -DWITH_COULOMB_ERF=on -DWITH_F12=on -DENABLE_TEST=on"

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