Merge pull request #21545 from maxim-masterov/libcint

{chem}[gfbf/2024a] libcint v6.1.2
easybuilders · Oct 4, 2024 · 92372eb · 92372eb
2 parents ac0fb9f + 3ffc00a
commit 92372eb
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diff --git a/easybuild/easyconfigs/l/libcint/libcint-6.1.2-gfbf-2024a.eb b/easybuild/easyconfigs/l/libcint/libcint-6.1.2-gfbf-2024a.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': '2024a'}
+
+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', '3.29.3'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+]
+
+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'
diff --git a/easybuild/easyconfigs/l/libcint/libcint-6.1.2_fix_tests.patch b/easybuild/easyconfigs/l/libcint/libcint-6.1.2_fix_tests.patch
@@ -0,0 +1,147 @@
+What: Fix incorrect path to the shared library
+Author: maxim-mnasterov (SURF)
+
+diff -Nru libcint-6.1.2.orig/testsuite/test_3c2e.py libcint-6.1.2/testsuite/test_3c2e.py
+--- libcint-6.1.2.orig/testsuite/test_3c2e.py	2024-10-04 16:09:36.042124000 +0200
++++ libcint-6.1.2/testsuite/test_3c2e.py	2024-10-04 16:12:57.158040824 +0200
+@@ -13,7 +13,7 @@
+ import ctypes
+ import numpy
+
+-_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../build/libcint.so')))
++_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../libcint.so')))
+
+ PTR_LIGHT_SPEED    = 0
+ PTR_COMMON_ORIG    = 1
+diff -Nru libcint-6.1.2.orig/testsuite/test_c2s.py libcint-6.1.2/testsuite/test_c2s.py
+--- libcint-6.1.2.orig/testsuite/test_c2s.py	2024-10-04 16:09:36.042595000 +0200
++++ libcint-6.1.2/testsuite/test_c2s.py	2024-10-04 16:13:11.143154981 +0200
+@@ -3,7 +3,7 @@
+ import ctypes
+ import numpy
+
+-_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../../build')))
++_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../..')))
+
+
+ PTR_EXPCUTOFF      = 0
+diff -Nru libcint-6.1.2.orig/testsuite/test_cart2sph.py libcint-6.1.2/testsuite/test_cart2sph.py
+--- libcint-6.1.2.orig/testsuite/test_cart2sph.py	2024-10-04 16:09:36.043003000 +0200
++++ libcint-6.1.2/testsuite/test_cart2sph.py	2024-10-04 16:13:35.057998480 +0200
+@@ -10,7 +10,7 @@
+ sys.path.insert(0, os.path.abspath(os.path.join(__file__, '../../scripts')))
+ import cart2sph
+
+-_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../build/libcint.so')))
++_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../libcint.so')))
+
+ pauli = np.array([[[0., 1.],
+                    [1., 0.]],  # x
+diff -Nru libcint-6.1.2.orig/testsuite/test_cint4c1e.py libcint-6.1.2/testsuite/test_cint4c1e.py
+--- libcint-6.1.2.orig/testsuite/test_cint4c1e.py	2024-10-04 16:09:36.043792000 +0200
++++ libcint-6.1.2/testsuite/test_cint4c1e.py	2024-10-04 16:13:48.171695000 +0200
+@@ -13,7 +13,7 @@
+ import ctypes
+ import numpy
+
+-_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../../build')))
++_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../..')))
+
+
+ PTR_LIGHT_SPEED    = 0
+diff -Nru libcint-6.1.2.orig/testsuite/test_cint.py libcint-6.1.2/testsuite/test_cint.py
+--- libcint-6.1.2.orig/testsuite/test_cint.py	2024-10-04 16:09:36.043395000 +0200
++++ libcint-6.1.2/testsuite/test_cint.py	2024-10-04 16:12:23.988960299 +0200
+@@ -13,7 +13,7 @@
+ import ctypes
+ import numpy
+
+-_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../build/libcint.so')))
++_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../libcint.so')))
+
+
+ PTR_EXPCUTOFF      = 0
+diff -Nru libcint-6.1.2.orig/testsuite/test_int1e_grids.py libcint-6.1.2/testsuite/test_int1e_grids.py
+--- libcint-6.1.2.orig/testsuite/test_int1e_grids.py	2024-10-04 16:09:36.045513000 +0200
++++ libcint-6.1.2/testsuite/test_int1e_grids.py	2024-10-04 16:14:20.427552000 +0200
+@@ -13,7 +13,7 @@
+ import ctypes
+ import numpy
+
+-_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../build/libcint.so')))
++_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../libcint.so')))
+
+ PTR_EXPCUTOFF      = 0
+ PTR_COMMON_ORIG    = 1
+diff -Nru libcint-6.1.2.orig/testsuite/test_int1e.py libcint-6.1.2/testsuite/test_int1e.py
+--- libcint-6.1.2.orig/testsuite/test_int1e.py	2024-10-04 16:09:36.045015000 +0200
++++ libcint-6.1.2/testsuite/test_int1e.py	2024-10-04 16:14:31.649911000 +0200
+@@ -5,7 +5,7 @@
+ import ctypes
+ import numpy
+
+-_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../../build')))
++_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../..')))
+ #_cint4 = ctypes.cdll.LoadLibrary('libcint.so.4')
+
+ from pyscf import gto, lib
+diff -Nru libcint-6.1.2.orig/testsuite/test_int2c2e.py libcint-6.1.2/testsuite/test_int2c2e.py
+--- libcint-6.1.2.orig/testsuite/test_int2c2e.py	2024-10-04 16:09:36.045952547 +0200
++++ libcint-6.1.2/testsuite/test_int2c2e.py	2024-10-04 16:14:45.424744884 +0200
+@@ -3,7 +3,7 @@
+ import ctypes
+ import numpy
+
+-_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../build/libcint.so')))
++_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../libcint.so')))
+
+ from pyscf import gto, lib
+
+diff -Nru libcint-6.1.2.orig/testsuite/test_int2e_f12_etc.py libcint-6.1.2/testsuite/test_int2e_f12_etc.py
+--- libcint-6.1.2.orig/testsuite/test_int2e_f12_etc.py	2024-10-04 16:09:36.046726088 +0200
++++ libcint-6.1.2/testsuite/test_int2e_f12_etc.py	2024-10-04 16:14:57.223888132 +0200
+@@ -3,7 +3,7 @@
+ import ctypes
+ import numpy
+
+-_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../build/libcint.so')))
++_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../libcint.so')))
+
+ from pyscf import gto, lib
+
+diff -Nru libcint-6.1.2.orig/testsuite/test_int2e.py libcint-6.1.2/testsuite/test_int2e.py
+--- libcint-6.1.2.orig/testsuite/test_int2e.py	2024-10-04 16:09:36.046362000 +0200
++++ libcint-6.1.2/testsuite/test_int2e.py	2024-10-04 16:15:10.386953000 +0200
+@@ -5,7 +5,7 @@
+ import ctypes
+ import numpy
+
+-_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../../build')))
++_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../..')))
+ #_cint4 = ctypes.cdll.LoadLibrary('libcint.so.4')
+
+ from pyscf import gto, lib
+diff -Nru libcint-6.1.2.orig/testsuite/test_int3c1e.py libcint-6.1.2/testsuite/test_int3c1e.py
+--- libcint-6.1.2.orig/testsuite/test_int3c1e.py	2024-10-04 16:09:36.047153000 +0200
++++ libcint-6.1.2/testsuite/test_int3c1e.py	2024-10-04 16:15:23.148032000 +0200
+@@ -3,7 +3,7 @@
+ import ctypes
+ import numpy
+
+-_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../../build')))
++_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../..')))
+ #_cint4 = ctypes.cdll.LoadLibrary('libcint.so.4')
+
+ from pyscf import gto, lib
+diff -Nru libcint-6.1.2.orig/testsuite/test_int3c2e.py libcint-6.1.2/testsuite/test_int3c2e.py
+--- libcint-6.1.2.orig/testsuite/test_int3c2e.py	2024-10-04 16:09:36.047561000 +0200
++++ libcint-6.1.2/testsuite/test_int3c2e.py	2024-10-04 16:15:33.932008000 +0200
+@@ -3,7 +3,7 @@
+ import ctypes
+ import numpy
+
+-_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../build/libcint.so')))
++_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../libcint.so')))
+
+ from pyscf import gto, lib
+