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ReactionMechanismGenerator / RMG-Py Public

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Add phosphorus atom types#2037

Merged

mjohnson541 merged 12 commits intomasterReactionMechanismGenerator/RMG-Py:masterfrom

add_Phosphorus_atomTypeReactionMechanismGenerator/RMG-Py:add_Phosphorus_atomTypeCopy head branch name to clipboard

Dec 1, 2020

Conversation Commits12 (12)Checks Files changed

Merged

Add phosphorus atom types#2037
mjohnson541 merged 12 commits intomasterfrom
add_Phosphorus_atomType

Commits

Commits on Dec 1, 2020

add phosphorus to PeriodicSystem class object
yunsiechung
committed
Add Atom.is_phosphorus() method
yunsiechung
committed
A unittest for Atom.is_phosphorus() is added
yunsiechung
committed
Atomtypes for Phosphorus are created
yunsiechung
committed
add unit tests for phosphorus atomtype
yunsiechung
committed
Add Phosphorus to make_sample_atom & _molecule
yunsiechung
committed
Add phosphorus containing molecules in unittest
yunsiechung
committed
Add phosphorus to isomorphismTest
yunsiechung
committed
Add Phosphorus to sorting key for generate_pairs()
yunsiechung
committed
Add unit test for test_phosphorus_reaction_pairs()
yunsiechung
committed
Added Phosphorus atomType to documentation
yunsiechung
committed
Bond dissociation energies added for P, F, Br, I
yunsiechung
committed

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