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Adds checking if the RB_to_OPLS dihedral conversion is exact when the standard OPLS format does not have a constant (i.e., f0/2) #436

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Adds checking if the RB_to_OPLS dihedral conversion is exact when the standard OPLS format does not have a constant (i.e., f0/2) #436

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Commits on Jun 29, 2021

  1. This adds checking if the RB_to_OPLS dihedral conversion is exact whe… 

    …n the standard OPLS format does not have a constant (i.e., f0/2). If the RB is not directly convertible to the standard OPLS, then it prints a list. Then, it compares to the printed list with a user input list of known dihedrals that are not analytically perfect, and if it is not in the list, it throws an error. This will also help catch other random user-entered errors for the dihedrals in the MoSDeF standard FF XMLs.
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  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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  3. fixed a few errors for pre-commit

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  4. fixed a few errors for pre-commit

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  5. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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  6. fixed a few errors for pre-commit rev1

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  7. fixed a few errors for pre-commit rev2

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  8. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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  9. fixed a few errors for pre-commit rev3

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  10. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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  11. fixed a few errors for pre-commit rev4

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  12. fixed a few errors for the test file rev0

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Commits on Jun 30, 2021

  1. removed unused variables and imports

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  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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Commits on Aug 7, 2021

  1. Merge branch 'master' of https://github.com/mosdef-hub/foyer into RB_… 

    …to_OPLS_xml_checks
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