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Cassandra gmso #756
Cassandra gmso #756
Commits on Aug 11, 2023
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Working to make MCF writer feature complete. Tests in progress.
* Add fixed angle support * Fix charge sign error (gmso-wide) * Update ring identification to handle fused systems (mbuild mosdef-hub#744) * Increase floating point accuracy * Increase element type length and atom type length * Correctly write atom indices for bonds/angles/dihedrals/impropers
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Update keys in OPLS dihedral parameters dict
* Modify dihedral constant indexing from k0 to k3 to k1 to k4 in the OPLSTorsionPotential template.
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Fix typed OPLS ethane test for MCF format
* Updated from old Mie Xenon test to OPLS ethane. * Remove assertions related to n and m parameters of the Mie potential. * Fix floating point format issues in MCF writer.
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Commits on Aug 13, 2023
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This test is not complete yet. The 1/2 factor in the angles and OPLS dihedral is not accounted for.
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Support Pydantic v1 and v2 (mosdef-hub#752)
Co-authored-by: Co Quach <43968221+daico007@users.noreply.github.com>
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Commits on Aug 15, 2023
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Commits on Aug 16, 2023
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Commits on Aug 17, 2023
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Commits on Sep 2, 2023
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Commits on Sep 6, 2023
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Commits on Sep 11, 2023
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Commits on Sep 12, 2023
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Commits on Sep 13, 2023
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Commits on Sep 14, 2023
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Commits on Sep 18, 2023
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Commits on Sep 19, 2023
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Commits on Sep 20, 2023
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Merge branch 'cassandra-gmso' of https://github.com/emarinri/gmso int…
…o cassandra-gmso
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Commits on Sep 21, 2023
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Commits on Sep 22, 2023
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