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gnu: Add python-pyscf-properties.
* gnu/packages/chemistry.scm (python-pyscf-properties): New variable. Change-Id: I10823bca5df64a563521bc8f1d28a4a75678ef5d Signed-off-by: Sharlatan Hellseher <sharlatanus@gmail.com>
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Sharlatan Hellseher
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c6f85649b3
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631a3308f5
@@ -889,6 +889,35 @@ critical parts are implemented in C.")
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"This package is a wrapper around simple-dftd3 and dftd4 for use with pyscf.")
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(license license:asl2.0)))
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(define-public python-pyscf-properties
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(let ((commit "4eee5a430fb47eca5962f36fdcaf75c2b87e7ede")
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(revision "1"))
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(package
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(name "python-pyscf-properties")
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(version (git-version "0.1" revision commit))
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(source
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(origin
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(method git-fetch)
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(uri (git-reference
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(url "https://github.com/pyscf/properties")
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(commit commit)))
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(file-name (git-file-name name version))
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(sha256
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(base32 "0jzyfqhk6hcn1dpc311iiamc5dnwp71q5087432f5gqqvpg1zz94"))))
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(build-system pyproject-build-system)
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(arguments (list #:tests? #f)) ; no tests
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(native-inputs
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(list python-setuptools
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python-wheel))
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(propagated-inputs
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(list python-pyscf))
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(home-page "https://github.com/pyscf/properties")
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(synopsis "PySCF electronic properties extension")
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(description
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"This extension to python-pyscf provides calculations of different
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electromagnetic properties for molecules and crystals.")
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(license license:asl2.0))))
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;; Depends on at least SSE3 and should only be used for a tuned build of
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;; python-pyscf.
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(define-public qcint
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