Candidate_v1.7.1
stable
v1.7.1
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| [0b990d] | 1 | #!ccaffeine bootstrap file.
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| 2 | # ------- don't change anything ABOVE this line.-------------
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| 3 | path set %LIBGENERIC%
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| 4 | path append %LIBSC%
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| 5 |
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| 6 | repository get-global Chemistry.Chemistry_MoleculeFactory
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| 7 | repository get-global MPQC.Chemistry_QC_ModelFactory
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| 8 | repository get-global MPQC.SimpleDriver
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| 9 |
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| 10 | create Chemistry.Chemistry_MoleculeFactory molfactory
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| 11 | create MPQC.Chemistry_QC_ModelFactory mpqcfactory
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| 12 | create MPQC.SimpleDriver driver
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| 13 |
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| 14 | connect driver ModelFactory mpqcfactory ModelFactory
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| 15 | connect mpqcfactory MoleculeFactory molfactory MoleculeFactory
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| 16 |
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| 17 | parameter mpqcfactory configure basis cc-pVTZ
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| 18 | parameter mpqcfactory configure theory HF
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| 19 | parameter mpqcfactory configure molecule_filename %SCREF%/ccafe_h2o.xyz
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| 20 | parameter driver configure do_gradient true
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| 21 |
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| 22 | go driver go
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| 23 |
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| 24 | disconnect driver ModelFactory mpqcfactory ModelFactory
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| 25 | disconnect mpqcfactory MoleculeFactory molfactory MoleculeFactory
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| 26 |
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| 27 | remove molfactory
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| 28 | remove mpqcfactory
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| 29 | remove driver
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| 30 |
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| 31 | exit
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