Merge pull request #21616 from PetrKralCZ/20241010154911_new_pr_PySCF270

{chem}[foss/2023a] PySCF v2.7.0, NECI v20230620, tblis v20230422
easybuilders · Nov 29, 2024 · 331a9b0 · 331a9b0
2 parents 91c8df6 + 70b7ff6
commit 331a9b0
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diff --git a/easybuild/easyconfigs/n/NECI/NECI-20230620-foss-2023a.eb b/easybuild/easyconfigs/n/NECI/NECI-20230620-foss-2023a.eb
@@ -0,0 +1,52 @@
+easyblock = 'CMakeMakeCp'
+name = 'NECI'
+version = '20230620'
+_commit = '558e88c5ae6c30d0505a9badbc69111be0866ba1'
+
+homepage = 'https://github.com/ghb24/NECI_STABLE'
+description = """Standalone NECI codebase designed for FCIQMC and other stochastic quantum
+chemistry methods."""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'usempi': True}
+
+sources = [{
+    'git_config': {
+        'url': 'https://github.com/ghb24',
+        'repo_name': 'NECI_STABLE',
+        'recursive': True,
+        'commit': _commit,
+    },
+    'filename': SOURCE_TAR_GZ,
+}]
+patches = ['NECI-20230620_segfault.patch']
+checksums = [
+    None,
+    'f0b5f62e115a1e07d6b90bc66ee9957a5f5d686bef65beba9c2be4bd8f29f0e4',
+]
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+]
+
+dependencies = [
+    ('HDF5', '1.14.0'),
+]
+
+# enable support for HDF5
+configopts = "-DENABLE_HDF5=ON"
+
+test_cmd = 'ctest'
+runtest = '-j'
+
+files_to_copy = ['bin', 'lib', (['modules'], 'include')]
+
+_binaries = ['dneci', 'kdneci', 'kmneci', 'kneci', 'mneci', 'neci']
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in _binaries] + ['lib/lib%s.a' % x for x in _binaries],
+    'dirs': ['include'],
+}
+
+moduleclass = 'chem'
diff --git a/easybuild/easyconfigs/n/NECI/NECI-20230620_segfault.patch b/easybuild/easyconfigs/n/NECI/NECI-20230620_segfault.patch
@@ -0,0 +1,21 @@
+Fixes SEGFAULT error in tests.
+See https://github.com/ghb24/NECI_STABLE/issues/18
+Author: Petr Král (INUITS)
+--- unit_tests/back_spawn_excit_gen/test_back_spawn_excit_gen.F90.orig	2023-06-20 10:15:17.000000000 +0200
++++ unit_tests/back_spawn_excit_gen/test_back_spawn_excit_gen.F90	2024-11-21 14:58:46.602604509 +0100
+@@ -64,6 +64,7 @@
+         nmaxy = 2
+         nmaxz = 2
+         allocate(KPointToBasisFn(-nmaxx:nmaxx, -nmaxy:nmaxy, -nmaxz:nmaxz, 2))
++        KPointToBasisFn = -1
+         tOrbECutoff = .false.
+
+         allocate(projedet(nel,1)); projedet(:,1) = [1,2]
+@@ -403,6 +404,7 @@
+         tOrbECutoff = .false.
+         niftot = 1
+         allocate(KPointToBasisFn(-nmaxx:nmaxx, -nmaxy:nmaxy, -nmaxz:nmaxz, 2))
++        KPointToBasisFn = -1
+
+         t_back_spawn_flex = .true.
+         occ_virt_level = 0
diff --git a/easybuild/easyconfigs/p/PySCF/PySCF-2.7.0-foss-2023a.eb b/easybuild/easyconfigs/p/PySCF/PySCF-2.7.0-foss-2023a.eb
@@ -0,0 +1,138 @@
+easyblock = 'CMakeMakeCp'
+name = 'PySCF'
+version = '2.7.0'
+
+homepage = 'http://www.pyscf.org'
+description = "PySCF is an open-source collection of electronic structure modules powered by Python."
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+
+source_urls = ['https://github.com/pyscf/pyscf/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['f2f94e6dae8556085bb765eb5250f61589e977b4f12540c748241101d40da241']
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+    ('pybind11', '2.11.1'),  # needed by zquatev
+]
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),  # for numpy, scipy
+    ('h5py', '3.9.0'),
+    ('libcint', '5.4.0'),
+    ('libxc', '6.2.2'),
+    ('XCFun', '2.1.1'),
+    ('CPPE', '0.3.1'),  # extra
+    ('PyBerny', '0.6.3'),  # extra
+    ('PyCheMPS2', '1.8.12'),  # needed by dmrgscf
+    ('Block', '1.5.3-20200525'),  # needed by dmrgscf
+    ('NECI', '20230620'),  # needed by fciqmc
+    ('Dice', '20240702'),  # needed by icmpspt
+    ('tblis', '20230422'),
+]
+
+exts_defaultclass = 'PythonPackage'
+exts_default_options = {
+    'download_dep_fail': True,
+    'use_pip': True,
+    'modulename': 'pyscf.%(name)s',
+    'source_urls': ['https://github.com/pyscf/%(name)s/archive/'],
+    'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+}
+
+# The following list of extensions is equivalent to installing PySCF with extras:
+# all + dmrgscf + fciqmcscf + hci + mbd + tblis + zquatev
+exts_list = [
+    ('dftd3', '94091d8', {
+        'checksums': ['a69ae44b3d02d2c06fd531373f20ee1251ef27fc932d40a7cafea6c09d8784fc'],
+    }),
+    ('doci', '08079a9', {
+        'checksums': ['f492ba45dfe50c9b459e53a946a677528af0dc2097ff77ea3767aa4f46c5d9ba'],
+    }),
+    ('icmpspt', '50c386e', {
+        'patches': [('PySCF-2.1.1_icmpspt-exe-path.patch', 0)],
+        'checksums': [
+            {'icmpspt-50c386e.tar.gz': '08029863ae8740939a730fe5e104661c67d8dd0b8a8555b603fc8a0777096d48'},
+            {'PySCF-2.1.1_icmpspt-exe-path.patch': 'e972e377b34b964c48a99909301bf21a9c73d8eb9ecb96a889621d71471c56c9'},
+        ],
+    }),
+    ('properties', '8b94d8d', {
+        'modulename': 'pyscf.prop',
+        'checksums': ['b40e071472a6bdfcaec8cd358c7c58c58748c59d8b188fdca09d6eca63329914'],
+    }),
+    ('qsdopt', '3ad2c02', {
+        'checksums': ['cc639150e5f9efad8ffe496b3dccd2952a1f60fdad51f611cffba701892b384e'],
+    }),
+    ('semiempirical', '470d716', {
+        'checksums': ['0bbe304867fd053ed647445ac84c4c76787ad23def9f72415aec297740121eef'],
+    }),
+    ('shciscf', '7edb54d', {
+        'checksums': ['ae54265f6600b73a350b00274c95bb0de940ddcd6e1b47b434594e18136b1bed'],
+    }),
+    ('MCfun', '0.2.3', {
+        'modulename': 'mcfun',
+        'source_urls': ['https://github.com/Multi-collinear/%(name)s/archive/'],
+        'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['3741b49b839df0fde891d51292520ed9094fa1d3c9b5d9c042d4f26087cf6a13'],
+    }),
+    ('pyqmc', '0.6.0', {
+        'modulename': 'pyqmc',
+        'source_urls': ['https://github.com/WagnerGroup/%(name)s/archive/'],
+        'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['6e9f612c2d0bf2198154520e01dce57cf3a6e474840c1892466de3171eaeb7db'],
+    }),
+    ('dmrgscf', 'a03f7b6', {
+        'patches': [('PySCF-2.1.1_dmrgscf-settings.patch', 0)],
+        'checksums': [
+            {'dmrgscf-a03f7b6.tar.gz': 'dee40abe3d2aebab7a2d0eade4e464a6ae851b4c2b49a2cde4c3aa88f0651b04'},
+            {'PySCF-2.1.1_dmrgscf-settings.patch': 'a0310a2a90e96bd64d1560b2cc73a805717e129d2921e91cc5e6038b9f153677'},
+        ],
+    }),
+    ('fciqmc', 'ee98fb4', {
+        'modulename': 'pyscf.fciqmcscf',
+        'checksums': ['b2f081ac295df0e622c6d1b3bff6d7834f97131f1f0fc87ec8bcff2137ef4199'],
+    }),
+    ('mbd', '485c18c', {
+        'patches': [('PySCF-2.1.1_mbd-fix-init.patch', 0)],
+        'checksums': [
+            {'mbd-485c18c.tar.gz': 'de1fb14650fcb87909cae33dc318d2e213653ac4393ced7e070dfa6308d95846'},
+            {'PySCF-2.1.1_mbd-fix-init.patch': '4f8e4b2e39b77428187851c4b6ced39401561bc81f4f3a4605da5d5c7b798cbc'},
+        ],
+    }),
+    ('naive-hci', '0c28d6e', {
+        'modulename': 'pyscf.hci',
+        'checksums': ['de247d17b80133655df5966341e5adb691b0df150cd9b0f1980cf62ec55229d5'],
+    }),
+    ('tblis', 'c67c8af', {
+        'modulename': 'pyscf.tblis_einsum',
+        # Use our `tblis`.
+        'preinstallopts': 'CMAKE_CONFIGURE_ARGS="-DVENDOR_TBLIS=off" ',
+        'source_urls': ['https://github.com/pyscf/pyscf-tblis/archive/'],
+        'checksums': ['9a40a760e3be1d0b7f49faab5897388dcdf75094f75e06b4c344b3642a0401d6'],
+    }),
+    ('zquatev', '4eb41b1', {
+        'modulename': 'zquatev',
+        'preinstallopts': "sed -i 's/add_subdirectory(pybind11)/find_package(pybind11 REQUIRED)/' CMakeLists.txt && ",
+        'source_urls': ['https://github.com/sunqm/%(name)s/archive/'],
+        'checksums': ['4caf08e3831a5d86e6bc22f3b4028cc159101cb9658d09de16e382e268a5a2e9'],
+    }),
+]
+
+start_dir = 'pyscf/lib'
+configopts = "-DBUILD_LIBCINT=OFF -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF"
+prebuildopts = "export PYSCF_INC_DIR=$EBROOTQCINT/include:$EBROOTLIBXC/lib && "
+
+_py_site_packages = 'lib/python%(pyshortver)s/site-packages'
+files_to_copy = [(['pyscf'], _py_site_packages)]
+
+sanity_check_paths = {
+    'files': [_py_site_packages + '/pyscf/__init__.py'],
+    'dirs': [_py_site_packages + d for d in ['/pyscf/data', '/pyscf/lib']],
+}
+
+sanity_check_commands = ["python -c 'import pyscf'"]
+
+modextrapaths = {'PYTHONPATH': _py_site_packages}
+
+moduleclass = 'chem'
diff --git a/easybuild/easyconfigs/t/tblis/tblis-20230422-foss-2023a.eb b/easybuild/easyconfigs/t/tblis/tblis-20230422-foss-2023a.eb
@@ -0,0 +1,25 @@
+easyblock = 'ConfigureMake'
+
+name = 'tblis'
+version = '20230422'
+local_commit = '4de1919'
+
+homepage = "https://github.com/devinamatthews/tblis"
+description = """TBLIS is a library and framework for performing tensor
+ operations, especially tensor contraction, using native algorithms."""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+
+source_urls = ['https://github.com/devinamatthews/tblis/archive/']
+sources = ['%s.tar.gz' % local_commit]
+checksums = ['85b72884022edd2612e3a0b3ed12aa6237d3989b581091d21f58124a7450aaeb']
+
+sanity_check_paths = {
+    'files': [
+        'include/tblis/tblis.h',
+        'lib/libtblis.%s' % SHLIB_EXT,
+    ],
+    'dirs': []
+}
+
+moduleclass = 'lib'