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Added a Linear TS search job adapter #695

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Added a Linear TS search job adapter #695

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+1,183 −104

Commits on May 15, 2024

  1. Minor: Style modification in rmgdb tests

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  2. Minor: Style modifications to AM driver

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  3. Extracted two specialized functions out of map_two_species()

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  4. Added Reaction.is_unimolecular() 

    Also fixed the is_isomerization() method
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  5. Tests: Reaction.is_unimolecular()

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  6. Added an atom_order arg to xyz_to_zmat()

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  7. Tests: xyz_to_zmat() 

    Also testing the atom_order arg
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  8. Added 'linear' to ts_adapters_by_rmg_family

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  9. Added check_ordered_zmats()

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  10. Tests: check_ordered_zmats()

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  11. Added linear to JobEnum

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  12. Added the Linear TS search job adapter

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    alongd committed May 15, 2024
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  13. Tests: Linear TS Job Adapter

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    alongd committed May 15, 2024
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Commits on May 26, 2024

  1. Added order_xyz_by_atom_map to converter

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    alongd committed May 26, 2024
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  2. Tests: converter order_xyz_by_atom_map()

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    alongd committed May 26, 2024
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  3. Added update_zmat_by_xyz() to zmat

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    alongd committed May 26, 2024
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  4. Tests: zmat update_zmat_by_xyz()

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    alongd committed May 26, 2024
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Commits on May 28, 2024

  1. f! linear

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    alongd committed May 28, 2024
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  2. f! tsts

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    alongd committed May 28, 2024
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