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

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

@@ -0,0 +1,37 @@
+easyblock = 'CMakeMake'
+
+name = 'Critic2'
+version = '1.2'
+
+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': '2023b'}
+toolchainopts = {'extra_fflags': '-ffree-line-length-none'}
+
+source_urls = ['https://github.com/aoterodelaroza/critic2/archive/refs/tags/']
+sources = ['%(version)s.tar.gz']
+checksums = ['b59ecffd83405dbcc4b5d157d4a94bf2756916f72e83e09a94d277d54d0f2225']
+
+configopts = '-DLIBCINT_INCLUDE_DIRS=$EBROOTLIBCINT/include/ '
+configopts += '-DLIBCINT_LIBRARY=$EBROOTLIBCINT/lib64/libcint.so '
+
+builddependencies = [
+    ('CMake', '3.27.6'),
+]
+
+dependencies = [
+    ('libxc', '6.2.2'),
+    ('libcint', '6.1.2'),
+    ('libreadline', '8.2'),
+]
+
+sanity_check_paths = {
+    'files': ["bin/critic2"],
+    'dirs': ["bin"],
+}
+
+sanity_check_commands = ['critic2 -h']
+
+moduleclass = 'chem'

easybuild/easyconfigs/l/libcint/libcint-6.1.2-gfbf-2023b.eb

@@ -0,0 +1,42 @@
+easyblock = 'CMakeMake'
+
+name = 'libcint'
+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': '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',
+    'libcint-6.1.2_fix_tests.patch',
+]
+
+checksums = [
+    {'v6.1.2.tar.gz': '8287e1eaf2b8c8e19eb7a8ea92fd73898f0884023c503b84624610400adb25c4'},
+    {'libcint-4.4.0_remove_pyscftest.patch': '6449297a6aee30fef3d6a268aa892dea8dd5c3ca9669a50ae694ab9bcf17842d'},
+    {'libcint-6.1.2_fix_tests.patch': '2776dbe2320a44733f01e6d2baaf190d3af19fe9148ce656b449e09f65497be7'},
+]
+
+builddependencies = [
+    ('CMake', '3.27.6'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
+]
+
+configopts = "-DWITH_RANGE_COULOMB=on -DWITH_COULOMB_ERF=on -DWITH_F12=on -DENABLE_TEST=on"
+
+buildopts = 'VERBOSE=1'
+
+runtest = "test "
+separate_build_dir = False  # Must use the same directory for tests
+
+sanity_check_paths = {
+    'files': ['include/cint.h', 'lib/%(name)s.so'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'

easybuild/easyconfigs/l/libxc/libxc-6.2.2-GCC-13.2.0.eb

@@ -12,7 +12,8 @@ toolchain = {'name': 'GCC', 'version': '13.2.0'}
 source_urls = ['https://gitlab.com/libxc/libxc/-/archive/%(version)s/']
 sources = [SOURCE_TAR_GZ]
 checksums = [('a0f6f1bba7ba5c0c85b2bfe65aca1591025f509a7f11471b4cd651a79491b045',
-              '3b0523924579cf494cafc6fea92945257f35692b004217d3dfd3ea7ca780e8dc')]
+              '3b0523924579cf494cafc6fea92945257f35692b004217d3dfd3ea7ca780e8dc',
+              'd1b65ef74615a1e539d87a0e6662f04baf3a2316706b4e2e686da3193b26b20f')]
 
 builddependencies = [
     ('CMake', '3.27.6'),