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Save and parse Arkane species with all statmech properties using YAML format #1402

Merged
merged 16 commits into from
Jan 22, 2019
Merged

Save and parse Arkane species with all statmech properties using YAML format #1402

merged 16 commits into from
Jan 22, 2019

Commits on Jan 22, 2019

  1. Changed reserved word string in Arkane

    @alongd
    alongd committed Jan 22, 2019
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  2. Correct numpy import and usage in arkane.thermo

    @alongd
    alongd committed Jan 22, 2019
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  3. Added pyYAML to environment .yml files

    @alongd
    alongd committed Jan 22, 2019
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  4. Added the RMGObject parent class

    @alongd
    alongd committed Jan 22, 2019
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  5. Added as_dict() and make_object() methods to quantity 

    For ScalarQuantity and ArrayQuantity
    @alongd
    alongd committed Jan 22, 2019
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  6. Added the RMGObject Extension to setup.py

    @alongd
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  7. Set different classes to inherit from RMGObject 

    Classes modified:
Conformer, SingleExponentialDown, Mode, TransportData
    @alongd
    alongd committed Jan 22, 2019
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  8. Added as_dict() and make_object() methods to NASA and Wilhoit

    @alongd
    alongd committed Jan 22, 2019
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  9. Set Graph to inherit from object

    @alongd
    alongd committed Jan 22, 2019
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  10. Dumpt statmech self.quantum into YAML files as well

    @alongd
    alongd committed Jan 22, 2019
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  11. Added the ArkaneSpecies class

    @alongd
    alongd committed Jan 22, 2019
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  12. Dump and parse YAML files in Arkane

    @alongd
    alongd committed Jan 22, 2019
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  13. Added TestArkaneSpecies

    @alongd
    alongd committed Jan 22, 2019
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  14. Modified the C2H4 and C2H6 examples to generate .yml files 

    simply by providing the structure
    @alongd
    alongd committed Jan 22, 2019
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  15. Added the C2H6_from_yaml Arkane example 

    Along with its .yml file
    @alongd
    alongd committed Jan 22, 2019
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  16. Modifications to Arkane's documentation 

    - Added YAML description for the species() block
- Added levelOfTheory and author descriptions
    @alongd
    alongd committed Jan 22, 2019
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