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easyblock = 'CMakeMakeCp' | ||
name = 'PySCF' | ||
version = '2.7.0' | ||
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homepage = 'http://www.pyscf.org' | ||
description = "PySCF is an open-source collection of electronic structure modules powered by Python." | ||
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toolchain = {'name': 'foss', 'version': '2023a'} | ||
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source_urls = ['https://github.com/pyscf/pyscf/archive/'] | ||
sources = ['v%(version)s.tar.gz'] | ||
checksums = ['f2f94e6dae8556085bb765eb5250f61589e977b4f12540c748241101d40da241'] | ||
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builddependencies = [ | ||
('CMake', '3.26.3'), | ||
('pybind11', '2.11.1'), # needed by zquatev | ||
] | ||
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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'), # TODO | ||
('CPPE', '0.3.1'), # extra # TODO | ||
('PyBerny', '0.6.3'), # extra # TODO | ||
('PyCheMPS2', '1.8.12'), # needed by dmrgscf # TODO | ||
('Block', '1.5.3-20200525'), # needed by dmrgscf # TODO | ||
('NECI', '20230620'), # needed by fciqmc # TODO | ||
('Dice', '20240101'), # needed by icmpspt # TODO | ||
] | ||
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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'}], | ||
} | ||
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# The following list of extensions is equivalent to installing PySCF with extras: | ||
# all + dmrgscf + fciqmcscf + hci + mbd + tblis + zquatev | ||
exts_list = [ # TODO | ||
('dftd3', '94091d8', { | ||
'checksums': ['a69ae44b3d02d2c06fd531373f20ee1251ef27fc932d40a7cafea6c09d8784fc'], | ||
}), | ||
('doci', '08079a9', { | ||
'checksums': ['f492ba45dfe50c9b459e53a946a677528af0dc2097ff77ea3767aa4f46c5d9ba'], | ||
}), | ||
('icmpspt', 'f26062b', { | ||
'patches': [('PySCF-2.1.1_icmpspt-exe-path.patch', 0)], | ||
'checksums': [ | ||
{'icmpspt-f26062b.tar.gz': '8f44b317da209882e0353d2731d8bc907de450af02429e962ae9b8d3f8c95a47'}, | ||
{'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', 'e8985e7', { | ||
'checksums': ['a017ffcf54601ccb3e95a273eff47289905c81d7fd590f9b51e22a69e141b592'], | ||
}), | ||
('MCfun', '0.2.2', { | ||
'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': ['1cb6b36be86bcf13c15ecc9934d13dc67eb15834a7a6545e73f82f53835e278d'], | ||
}), | ||
('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', '4ff57bf', { | ||
'patches': [('PySCF-2.1.1_dmrgscf-settings.patch', 0)], | ||
'checksums': [ | ||
{'dmrgscf-4ff57bf.tar.gz': '0683cfc2e6676aa11da7b2eee66e96442a64a37b72f65057779718c5fdb43c5f'}, | ||
{'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', '0d4dfd2', { | ||
'modulename': 'pyscf.tblis_einsum', | ||
'source_urls': ['https://github.com/pyscf/pyscf-tblis/archive/'], | ||
'checksums': ['5e0e5840b78451085420b333cd4b5ee06fd659df06f142fa854de65b3f73fc5e'], | ||
}), | ||
('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'], | ||
}), | ||
] | ||
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start_dir = 'pyscf/lib' | ||
configopts = "-DBUILD_LIBCINT=OFF -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF" | ||
prebuildopts = "export PYSCF_INC_DIR=$EBROOTQCINT/include:$EBROOTLIBXC/lib && " | ||
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_py_site_packages = 'lib/python%(pyshortver)s/site-packages' | ||
files_to_copy = [(['pyscf'], _py_site_packages)] | ||
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sanity_check_paths = { | ||
'files': [_py_site_packages + '/pyscf/__init__.py'], | ||
'dirs': [_py_site_packages + d for d in ['/pyscf/data', '/pyscf/lib']], | ||
} | ||
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sanity_check_commands = ["python -c 'import pyscf'"] | ||
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modextrapaths = {'PYTHONPATH': _py_site_packages} | ||
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moduleclass = 'chem' |